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PUBCHEM-ZINC05974298

 MMsINC code: MMs03469962
Type: Ionized
Formula: C20H18N8O+2
SMILES:   o1c(ccc1-c1[nH]c2cc(ccc2n1)C(=[NH2+])N)-c1[nH]c2cc(ccc2n1)C(
=[NH2+])N
InChI:   InChI=1/C20H16N8O/c21-17(22)9-1-3-11-13(7-9)27-19(25-11)15-5-6-16(29-15)20-26-12-4-2-10(18(23)24)8-14(12)28-20/h1-8H,(H3,21,22)(H3,23,24)(H,25,27)(H,26,28)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.419 g/mol  logS: -7.98883  SlogP: -0.705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128963  Sterimol/B1: 3.05494  Sterimol/B2: 3.07661  Sterimol/B3: 5.36997
  Sterimol/B4: 5.48048  Sterimol/L: 20.064 
 
 Surface and Volume Properties
  Accessible surface: 680.164  Positive charged surface: 459.869  Negative charged surface: 220.295  Volume: 354.5
  Hydrophobic surface: 346.143  Hydrophilic surface: 334.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs03469961
PUBCHEM-ZINC05974298