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CHEMBRIDGE-ZINC00311667

 MMsINC code: MMs00606558
Type: Neutral
Formula: C17H15N3O3
SMILES:   o1nc(nc1C(CC)c1ccccc1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H15N3O3/c1-2-15(12-7-4-3-5-8-12)17-18-16(19-23-17)13-9-6-10-14(11-13)20(21)22/h3-11,15H,2H2,1H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.325 g/mol  logS: -6.49388  SlogP: 4.1867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106648  Sterimol/B1: 2.17318  Sterimol/B2: 2.89902  Sterimol/B3: 5.10455
  Sterimol/B4: 7.04273  Sterimol/L: 15.7854 
 
 Surface and Volume Properties
  Accessible surface: 555.093  Positive charged surface: 273.681  Negative charged surface: 281.412  Volume: 288.375
  Hydrophobic surface: 403.851  Hydrophilic surface: 151.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.