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PUBCHEM-ZINC05729584

 MMsINC code: MMs03361805
Type: Neutral
Formula: C19H17N5O
SMILES:   O=C1N=C(NN=C1Cc1ccccc1)N\N=C\C=C/c1ccccc1
InChI:   InChI=1/C19H17N5O/c25-18-17(14-16-10-5-2-6-11-16)22-24-19(21-18)23-20-13-7-12-15-8-3-1-4-9-15/h1-13H,14H2,(H2,21,23,24,25)/b12-7-,20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.379 g/mol  logS: -5.11562  SlogP: 2.35967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301968  Sterimol/B1: 2.88157  Sterimol/B2: 3.56379  Sterimol/B3: 3.91055
  Sterimol/B4: 7.12428  Sterimol/L: 18.7776 
 
 Surface and Volume Properties
  Accessible surface: 620.857  Positive charged surface: 362.395  Negative charged surface: 258.462  Volume: 319.625
  Hydrophobic surface: 464.357  Hydrophilic surface: 156.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.