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IBS-ZINC04834217

 MMsINC code: MMs01899589
Type: Neutral
Formula: C12H9N5O4
SMILES:   O=C/1Nc2c(cc([N+](=O)[O-])cc2)\C\1=C\1/N(C)C(NC/1=O)=N
InChI:   InChI=1/C12H9N5O4/c1-16-9(11(19)15-12(16)13)8-6-4-5(17(20)21)2-3-7(6)14-10(8)18/h2-4H,1H3,(H,14,18)(H2,13,15,19)/b9-8-

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Potential Energy
Epot(MMFF94)=76.8801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.235 g/mol  logS: -3.72527  SlogP: 0.25437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00852044  Sterimol/B1: 2.33407  Sterimol/B2: 2.42644  Sterimol/B3: 3.61661
  Sterimol/B4: 6.10239  Sterimol/L: 13.6456 
 
 Surface and Volume Properties
  Accessible surface: 442.544  Positive charged surface: 243.807  Negative charged surface: 198.737  Volume: 230.625
  Hydrophobic surface: 175.697  Hydrophilic surface: 266.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.