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PUBCHEM-ZINC00481296

 MMsINC code: MMs02690079
Type: Neutral
Formula: C13H12N4O3
SMILES:   O=C(N)c1cccnc1Nc1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C13H12N4O3/c1-8-4-5-9(7-11(8)17(19)20)16-13-10(12(14)18)3-2-6-15-13/h2-7H,1H3,(H2,14,18)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.264 g/mol  logS: -3.26114  SlogP: 2.14072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170804  Sterimol/B1: 2.63471  Sterimol/B2: 3.02269  Sterimol/B3: 4.10538
  Sterimol/B4: 5.39461  Sterimol/L: 13.4555 
 
 Surface and Volume Properties
  Accessible surface: 468.395  Positive charged surface: 258.852  Negative charged surface: 209.542  Volume: 239.75
  Hydrophobic surface: 283.758  Hydrophilic surface: 184.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.