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PUBCHEM-ZINC00451248

 MMsINC code: MMs02686273
Type: Neutral
Formula: C18H16N4O3
SMILES:   O1CCN(CC1)c1nc(c2cc([N+](=O)[O-])ccc2n1)-c1ccccc1
InChI:   InChI=1/C18H16N4O3/c23-22(24)14-6-7-16-15(12-14)17(13-4-2-1-3-5-13)20-18(19-16)21-8-10-25-11-9-21/h1-7,12H,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.351 g/mol  logS: -6.14046  SlogP: 3.0416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540656  Sterimol/B1: 2.43797  Sterimol/B2: 3.09642  Sterimol/B3: 3.30802
  Sterimol/B4: 9.62769  Sterimol/L: 14.1383 
 
 Surface and Volume Properties
  Accessible surface: 568.161  Positive charged surface: 343.101  Negative charged surface: 217.216  Volume: 303.25
  Hydrophobic surface: 436.971  Hydrophilic surface: 131.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.