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PUBCHEM-ZINC05974297

 MMsINC code: MMs03469960
Type: Ionized
Formula: C20H19N9+2
SMILES:   [NH2+]=C(N)c1cc2[nH]c(nc2cc1)-c1[nH]c(cc1)-c1[nH]c2cc(ccc2n1
)C(=[NH2+])N
InChI:   InChI=1/C20H17N9/c21-17(22)9-1-3-11-15(7-9)28-19(26-11)13-5-6-14(25-13)20-27-12-4-2-10(18(23)24)8-16(12)29-20/h1-8,25H,(H3,21,22)(H3,23,24)(H,26,28)(H,27,29)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.435 g/mol  logS: -6.8334  SlogP: -0.9699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167081  Sterimol/B1: 3.06269  Sterimol/B2: 3.61618  Sterimol/B3: 4.99912
  Sterimol/B4: 5.15125  Sterimol/L: 20.6836 
 
 Surface and Volume Properties
  Accessible surface: 672.395  Positive charged surface: 446.567  Negative charged surface: 225.828  Volume: 358.25
  Hydrophobic surface: 342.821  Hydrophilic surface: 329.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03469959
PUBCHEM-ZINC05974297