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PUBCHEM-ZINC03091430

 MMsINC code: MMs02992256
Type: Neutral
Formula: C12H11N5O3
SMILES:   O=C(Nc1cc([N+](=O)[O-])c(cc1)C)Nc1ncccn1
InChI:   InChI=1/C12H11N5O3/c1-8-3-4-9(7-10(8)17(19)20)15-12(18)16-11-13-5-2-6-14-11/h2-7H,1H3,(H2,13,14,15,16,18)

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Potential Energy
Epot(MMFF94)=45.8984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.252 g/mol  logS: -3.70735  SlogP: 2.33722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210947  Sterimol/B1: 2.62276  Sterimol/B2: 2.89044  Sterimol/B3: 3.22605
  Sterimol/B4: 5.47669  Sterimol/L: 15.8587 
 
 Surface and Volume Properties
  Accessible surface: 480.652  Positive charged surface: 292.593  Negative charged surface: 188.059  Volume: 235.25
  Hydrophobic surface: 308.691  Hydrophilic surface: 171.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.