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IBS-ZINC00136807

 MMsINC code: MMs01730596
Type: Neutral
Formula: C10H9N5O3
SMILES:   O=C(NN)c1[nH]nc(c1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H9N5O3/c11-12-10(16)9-5-8(13-14-9)6-2-1-3-7(4-6)15(17)18/h1-5H,11H2,(H,12,16)(H,13,14)

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Potential Energy
Epot(MMFF94)=78.3391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.214 g/mol  logS: -3.3913  SlogP: 0.5884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00195309  Sterimol/B1: 2.1171  Sterimol/B2: 2.19077  Sterimol/B3: 2.5158
  Sterimol/B4: 6.39182  Sterimol/L: 15.6728 
 
 Surface and Volume Properties
  Accessible surface: 442.941  Positive charged surface: 206.863  Negative charged surface: 236.078  Volume: 207.25
  Hydrophobic surface: 164.473  Hydrophilic surface: 278.468
 
 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.