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SIAL-ZINC04557275

 MMsINC code: MMs03922971
Type: Neutral
Formula: C12H10N4O4
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)C=1NC(=O)NC(=O)C=1
InChI:   InChI=1/C12H10N4O4/c17-8-3-1-7(2-4-8)6-13-16-11(19)9-5-10(18)15-12(20)14-9/h1-6,17H,(H,16,19)(H2,14,15,18,20)/b13-6+

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Potential Energy
Epot(MMFF94)=32.8528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.236 g/mol  logS: -2.52961  SlogP: -0.4344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00119406  Sterimol/B1: 2.13462  Sterimol/B2: 2.15606  Sterimol/B3: 2.82919
  Sterimol/B4: 5.27661  Sterimol/L: 16.8519 
 
 Surface and Volume Properties
  Accessible surface: 482.828  Positive charged surface: 265.711  Negative charged surface: 217.117  Volume: 233.125
  Hydrophobic surface: 206.631  Hydrophilic surface: 276.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.