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NCID-ZINC01670963

 MMsINC code: MMs02306967
Type: Neutral
Formula: C13H12N4O
SMILES:   O(C)c1ncnc2ncn(c12)Cc1ccccc1
InChI:   InChI=1/C13H12N4O/c1-18-13-11-12(14-8-15-13)16-9-17(11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.266 g/mol  logS: -3.49549  SlogP: 2.1496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156924  Sterimol/B1: 2.21995  Sterimol/B2: 2.85949  Sterimol/B3: 4.07702
  Sterimol/B4: 7.5655  Sterimol/L: 12.2742 
 
 Surface and Volume Properties
  Accessible surface: 438.154  Positive charged surface: 313.782  Negative charged surface: 124.371  Volume: 229.375
  Hydrophobic surface: 330.379  Hydrophilic surface: 107.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.