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NCID-ZINC04972707

 MMsINC code: MMs02421467
Type: Neutral
Formula: C10H9N7O3
SMILES:   O=C1NC(=NC(N)=C1N=Nc1ccccc1[N+](=O)[O-])N
InChI:   InChI=1/C10H9N7O3/c11-8-7(9(18)14-10(12)13-8)16-15-5-3-1-2-4-6(5)17(19)20/h1-4H,(H5,11,12,13,14,18)/b16-15+

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Potential Energy
Epot(MMFF94)=42.8184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.228 g/mol  logS: -3.37899  SlogP: 0.2508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000677768  Sterimol/B1: 2.097  Sterimol/B2: 2.26617  Sterimol/B3: 2.98346
  Sterimol/B4: 6.76897  Sterimol/L: 14.6961 
 
 Surface and Volume Properties
  Accessible surface: 455.012  Positive charged surface: 263.295  Negative charged surface: 191.717  Volume: 221.75
  Hydrophobic surface: 175.191  Hydrophilic surface: 279.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.