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PUBCHEM-ZINC06110454

 MMsINC code: MMs03544109
Type: Neutral
Formula: C15H14N4O2
SMILES:   O(N=C=O)Cc1ccc(cc1)-c1ccccc1N=C(N)N
InChI:   InChI=1/C15H14N4O2/c16-15(17)19-14-4-2-1-3-13(14)12-7-5-11(6-8-12)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)=46.5436 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: 0.0670124  Sterimol/B1: 2.53813  Sterimol/B2: 3.11593  Sterimol/B3: 3.808
  Sterimol/B4: 8.22157  Sterimol/L: 16.253 
 
 Surface and Volume Properties
  Accessible surface: 540.632  Positive charged surface: 337.057  Negative charged surface: 199.941  Volume: 267.75
  Hydrophobic surface: 292.398  Hydrophilic surface: 248.234
 
 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


MMs03544110
PUBCHEM-ZINC06110454