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NCID-ZINC01645546

 MMsINC code: MMs02286378
Type: Neutral
Formula: C14H11N3O3
SMILES:   Oc1nn(c2c1cc([N+](=O)[O-])cc2)Cc1ccccc1
InChI:   InChI=1/C14H11N3O3/c18-14-12-8-11(17(19)20)6-7-13(12)16(15-14)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.26 g/mol  logS: -4.06905  SlogP: 2.9648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108752  Sterimol/B1: 2.18304  Sterimol/B2: 3.38297  Sterimol/B3: 4.96219
  Sterimol/B4: 6.28493  Sterimol/L: 13.689 
 
 Surface and Volume Properties
  Accessible surface: 475.003  Positive charged surface: 222.043  Negative charged surface: 247.598  Volume: 241.75
  Hydrophobic surface: 301.866  Hydrophilic surface: 173.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.