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NCID-ZINC04963168

 MMsINC code: MMs02419811
Type: Neutral
Formula: C12H10N4O4
SMILES:   O=C1NC(=O)NC(=C1)\C=N/Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H10N4O4/c17-10-5-9(14-12(20)15-10)6-13-16-8-3-1-7(2-4-8)11(18)19/h1-6,16H,(H,18,19)(H2,14,15,17,20)/b13-6-

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Potential Energy
Epot(MMFF94)=41.3261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.236 g/mol  logS: -2.32972  SlogP: 0.5058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157705  Sterimol/B1: 2.2365  Sterimol/B2: 3.07664  Sterimol/B3: 3.11278
  Sterimol/B4: 5.6428  Sterimol/L: 16.4584 
 
 Surface and Volume Properties
  Accessible surface: 466.502  Positive charged surface: 257.264  Negative charged surface: 209.238  Volume: 231.25
  Hydrophobic surface: 196.943  Hydrophilic surface: 269.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02419812
NCID-ZINC04963168