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PUBCHEM-ZINC03091319

 MMsINC code: MMs02992181
Type: Neutral
Formula: C16H14N4O3
SMILES:   O=C(n1ncc2c1cc([N+](=O)[O-])cc2)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C16H14N4O3/c1-10-3-5-13(7-11(10)2)18-16(21)19-15-8-14(20(22)23)6-4-12(15)9-17-19/h3-9H,1-2H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.313 g/mol  logS: -5.35207  SlogP: 3.64154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214684  Sterimol/B1: 2.60384  Sterimol/B2: 3.37943  Sterimol/B3: 3.80837
  Sterimol/B4: 6.56807  Sterimol/L: 15.8945 
 
 Surface and Volume Properties
  Accessible surface: 543.629  Positive charged surface: 279.803  Negative charged surface: 258.183  Volume: 277.375
  Hydrophobic surface: 407.858  Hydrophilic surface: 135.771
 
 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.