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COMGENEX-ZINC00252843

 MMsINC code: MMs01121102
Type: Neutral
Formula: C13H10N4O3
SMILES:   O=C(N\N=C\c1ncccc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H10N4O3/c18-13(11-6-1-2-7-12(11)17(19)20)16-15-9-10-5-3-4-8-14-10/h1-9H,(H,16,18)/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.248 g/mol  logS: -3.22316  SlogP: 1.7537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277451  Sterimol/B1: 2.3888  Sterimol/B2: 2.4741  Sterimol/B3: 3.33484
  Sterimol/B4: 6.52603  Sterimol/L: 16.3379 
 
 Surface and Volume Properties
  Accessible surface: 496.42  Positive charged surface: 264.169  Negative charged surface: 232.251  Volume: 238.875
  Hydrophobic surface: 335.496  Hydrophilic surface: 160.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.