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NCID-ZINC01723983

 MMsINC code: MMs02348064
Type: Neutral
Formula: C13H12N4O
SMILES:   O=C1NC(=Nc2n(ccc12)Cc1ccccc1)N
InChI:   InChI=1/C13H12N4O/c14-13-15-11-10(12(18)16-13)6-7-17(11)8-9-4-2-1-3-5-9/h1-7H,8H2,(H3,14,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.266 g/mol  logS: -2.55505  SlogP: 1.4924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119679  Sterimol/B1: 2.27692  Sterimol/B2: 3.25724  Sterimol/B3: 4.77696
  Sterimol/B4: 6.24499  Sterimol/L: 11.9779 
 
 Surface and Volume Properties
  Accessible surface: 445.931  Positive charged surface: 262.937  Negative charged surface: 182.994  Volume: 226
  Hydrophobic surface: 266.858  Hydrophilic surface: 179.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.