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IBS-ZINC03882693

 MMsINC code: MMs01871873
Type: Neutral
Formula: C12H12ClN3O3
SMILES:   Clc1ccc(cc1[N+](=O)[O-])-c1nc(on1)CC(C)C
InChI:   InChI=1/C12H12ClN3O3/c1-7(2)5-11-14-12(15-19-11)8-3-4-9(13)10(6-8)16(17)18/h3-4,6-7H,5H2,1-2H3

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Potential Energy
Epot(MMFF94)=74.0611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.699 g/mol  logS: -6.10093  SlogP: 3.49667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392186  Sterimol/B1: 3.21242  Sterimol/B2: 3.23712  Sterimol/B3: 4.1367
  Sterimol/B4: 4.44954  Sterimol/L: 15.5428 
 
 Surface and Volume Properties
  Accessible surface: 487.131  Positive charged surface: 230.398  Negative charged surface: 256.733  Volume: 240.125
  Hydrophobic surface: 331.587  Hydrophilic surface: 155.544
 
 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.