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NCID-ZINC04771649

 MMsINC code: MMs02402779
Type: Neutral
Formula: C13H11N5O4
SMILES:   O=C(N)c1c[nH]nc1NC(=O)\C=C/c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H11N5O4/c14-12(20)10-7-15-17-13(10)16-11(19)5-4-8-2-1-3-9(6-8)18(21)22/h1-7H,(H2,14,20)(H2,15,16,17,19)/b5-4-

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Potential Energy
Epot(MMFF94)=74.8288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.262 g/mol  logS: -3.65034  SlogP: 1.0687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418447  Sterimol/B1: 2.17029  Sterimol/B2: 3.45895  Sterimol/B3: 4.95008
  Sterimol/B4: 5.83103  Sterimol/L: 16.0195 
 
 Surface and Volume Properties
  Accessible surface: 505.961  Positive charged surface: 258.383  Negative charged surface: 247.578  Volume: 252.375
  Hydrophobic surface: 215.779  Hydrophilic surface: 290.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.