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ENAMINE-ZINC00040580

 MMsINC code: MMs01222321
Type: Neutral
Formula: C12H10N4O2
SMILES:   Oc1cc(O)ccc1-c1n[nH]cc1-c1nc[nH]c1
InChI:   InChI=1/C12H10N4O2/c17-7-1-2-8(11(18)3-7)12-9(4-15-16-12)10-5-13-6-14-10/h1-6,17-18H,(H,13,14)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.238 g/mol  logS: -2.4916  SlogP: 1.878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931191  Sterimol/B1: 2.17893  Sterimol/B2: 3.89221  Sterimol/B3: 4.32309
  Sterimol/B4: 6.3857  Sterimol/L: 12.088 
 
 Surface and Volume Properties
  Accessible surface: 440.351  Positive charged surface: 291.462  Negative charged surface: 144.746  Volume: 214.75
  Hydrophobic surface: 202.26  Hydrophilic surface: 238.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.