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CHEMBRIDGE-ZINC00091904

 MMsINC code: MMs00587341
Type: Neutral
Formula: C17H16N4O
SMILES:   O=C(N)Cc1ccc(Nc2nnc(c3c2cccc3)C)cc1
InChI:   InChI=1/C17H16N4O/c1-11-14-4-2-3-5-15(14)17(21-20-11)19-13-8-6-12(7-9-13)10-16(18)22/h2-9H,10H2,1H3,(H2,18,22)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.342 g/mol  logS: -4.556  SlogP: 2.70959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283332  Sterimol/B1: 2.40654  Sterimol/B2: 2.84442  Sterimol/B3: 3.50925
  Sterimol/B4: 7.6157  Sterimol/L: 16.9547 
 
 Surface and Volume Properties
  Accessible surface: 534.118  Positive charged surface: 317.568  Negative charged surface: 206.318  Volume: 281.875
  Hydrophobic surface: 387.346  Hydrophilic surface: 146.772
 
 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: no related molecules available.