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PUBCHEM-ZINC06535143

 MMsINC code: MMs03786364
Type: Neutral
Formula: C18H17N5
SMILES:   [nH]1c2c(cc(cc2)C(N)=N)cc1\C=C\c1ccc(cc1)C(N)=N
InChI:   InChI=1/C18H17N5/c19-17(20)12-4-1-11(2-5-12)3-7-15-10-14-9-13(18(21)22)6-8-16(14)23-15/h1-10,23H,(H3,19,20)(H3,21,22)/b7-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.369 g/mol  logS: -4.98074  SlogP: 2.90644  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.52341e-07  Sterimol/B1: 2.09784  Sterimol/B2: 2.09876  Sterimol/B3: 2.70081
  Sterimol/B4: 5.41339  Sterimol/L: 20.0017 
 
 Surface and Volume Properties
  Accessible surface: 557.847  Positive charged surface: 299.949  Negative charged surface: 252.337  Volume: 298.875
  Hydrophobic surface: 320.667  Hydrophilic surface: 237.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03786365
PUBCHEM-ZINC06535143