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PUBCHEM-ZINC06582064

 MMsINC code: MMs03807980
Type: Neutral
Formula: C12H10N4O2
SMILES:   O=C1N=CN=C2NC(=NC12)C(O)c1ccccc1
InChI:   InChI=1/C12H10N4O2/c17-9(7-4-2-1-3-5-7)11-15-8-10(16-11)13-6-14-12(8)18/h1-6,8-9,17H,(H,13,14,15,16,18)/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.238 g/mol  logS: -2.96867  SlogP: 0.1528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176257  Sterimol/B1: 2.79099  Sterimol/B2: 3.45795  Sterimol/B3: 3.84601
  Sterimol/B4: 5.90399  Sterimol/L: 12.559 
 
 Surface and Volume Properties
  Accessible surface: 442.774  Positive charged surface: 262.532  Negative charged surface: 180.243  Volume: 214.875
  Hydrophobic surface: 235.722  Hydrophilic surface: 207.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.