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CHEMDIV-ZINC00213257

 MMsINC code: MMs00841142
Type: Neutral
Formula: C14H12N4O2
SMILES:   Oc1ccc(cc1)C=1NNC(=NN=1)c1ccc(O)cc1
InChI:   InChI=1/C14H12N4O2/c19-11-5-1-9(2-6-11)13-15-17-14(18-16-13)10-3-7-12(20)8-4-10/h1-8,19-20H,(H,15,16)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.276 g/mol  logS: -3.3098  SlogP: 1.314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00526158  Sterimol/B1: 2.30423  Sterimol/B2: 2.36191  Sterimol/B3: 2.41565
  Sterimol/B4: 4.82092  Sterimol/L: 17.514 
 
 Surface and Volume Properties
  Accessible surface: 490.219  Positive charged surface: 279.497  Negative charged surface: 210.722  Volume: 245.75
  Hydrophobic surface: 297.931  Hydrophilic surface: 192.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.