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PUBCHEM-ZINC06556775

MMsINC code: MMs03794672

Type: Ionized
Formula: C17H16N5O-
SMILES:   O=C(Nc1ccc(cc1)C)C(Cc1ccccc1)c1nnn[n-]1
InChI:   InChI=1/C17H17N5O/c1-12-7-9-14(10-8-12)18-17(23)15(16-19-21-22-20-16)11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H2,18,19,20,21,22,23)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.6834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.349 g/mol  logS: -3.40098  SlogP: 2.10219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051842  Sterimol/B1: 3.37401  Sterimol/B2: 3.38698  Sterimol/B3: 3.61831
  Sterimol/B4: 5.90738  Sterimol/L: 17.5648 
 
 Surface and Volume Properties
  Accessible surface: 560.274  Positive charged surface: 269.093  Negative charged surface: 291.181  Volume: 298.125
  Hydrophobic surface: 432.895  Hydrophilic surface: 127.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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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MMs03794671
PUBCHEM-ZINC06556775