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PUBCHEM-ZINC03832004

 MMsINC code: MMs03077378
Type: Neutral
Formula: C15H14N4O3
SMILES:   O=C1N(c2c(N(c3ncccc13)CC)cc([N+](=O)[O-])cc2)C
InChI:   InChI=1/C15H14N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.302 g/mol  logS: -3.52521  SlogP: 2.7378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373609  Sterimol/B1: 2.46165  Sterimol/B2: 4.20972  Sterimol/B3: 5.85546
  Sterimol/B4: 6.85323  Sterimol/L: 13.1445 
 
 Surface and Volume Properties
  Accessible surface: 488.52  Positive charged surface: 287.988  Negative charged surface: 200.532  Volume: 268
  Hydrophobic surface: 343.237  Hydrophilic surface: 145.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.