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PUBCHEM-ZINC06191779

 MMsINC code: MMs03591811
Type: Neutral
Formula: C15H14N4O2
SMILES:   O(N=C=O)Cc1cc(ccc1)-c1cc(N=C(N)N)ccc1
InChI:   InChI=1/C15H14N4O2/c16-15(17)19-14-6-2-5-13(8-14)12-4-1-3-11(7-12)9-21-18-10-20/h1-8H,9H2,(H4,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.303 g/mol  logS: -4.16845  SlogP: 2.2923  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0387714  Sterimol/B1: 2.52663  Sterimol/B2: 3.23034  Sterimol/B3: 3.45553
  Sterimol/B4: 7.91117  Sterimol/L: 17.281 
 
 Surface and Volume Properties
  Accessible surface: 539.413  Positive charged surface: 316.527  Negative charged surface: 213.606  Volume: 265.875
  Hydrophobic surface: 279.771  Hydrophilic surface: 259.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03591812
PUBCHEM-ZINC06191779