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PUBCHEM-ZINC06382936

 MMsINC code: MMs03698363
Type: Ionized
Formula: C17H20N8+2
SMILES:   [NH2+]=C(N)c1cc2NC(Nc2cc1)Cc1[nH]c2cc(ccc2n1)C(=[NH2+])N
InChI:   InChI=1/C17H18N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6,14,22,24H,7H2,(H3,18,19)(H3,20,21)(H,23,25)/p+2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.403 g/mol  logS: -3.94524  SlogP: -2.10213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212554  Sterimol/B1: 2.7031  Sterimol/B2: 2.72835  Sterimol/B3: 3.64258
  Sterimol/B4: 5.44834  Sterimol/L: 20.2286 
 
 Surface and Volume Properties
  Accessible surface: 608.865  Positive charged surface: 461.533  Negative charged surface: 147.332  Volume: 317.75
  Hydrophobic surface: 284.098  Hydrophilic surface: 324.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03698362
PUBCHEM-ZINC06382936