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SIAL-ZINC03132318

 MMsINC code: MMs03915368
Type: Neutral
Formula: C15H13N4O3+
SMILES:   Oc1ccc([N+](=O)[O-])cc1C[n+]1ncn(c1)-c1ccccc1
InChI:   InChI=1/C15H12N4O3/c20-15-7-6-14(19(21)22)8-12(15)9-18-11-17(10-16-18)13-4-2-1-3-5-13/h1-8,10-11H,9H2/p+1

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Potential Energy
Epot(MMFF94)=90.6583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.294 g/mol  logS: -3.76705  SlogP: 2.0883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765526  Sterimol/B1: 3.1005  Sterimol/B2: 4.11431  Sterimol/B3: 4.16239
  Sterimol/B4: 4.53633  Sterimol/L: 16.7024 
 
 Surface and Volume Properties
  Accessible surface: 517.169  Positive charged surface: 275.335  Negative charged surface: 241.834  Volume: 269.375
  Hydrophobic surface: 337.14  Hydrophilic surface: 180.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.