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IFLAB-ZINC05258564

 MMsINC code: MMs02087634
Type: Neutral
Formula: C12H15ClN4O5
SMILES:   Clc1ccc([N+](=O)[O-])cc1NC(=O)CC(NCCN)C(O)=O
InChI:   InChI=1/C12H15ClN4O5/c13-8-2-1-7(17(21)22)5-9(8)16-11(18)6-10(12(19)20)15-4-3-14/h1-2,5,10,15H,3-4,6,14H2,(H,16,18)(H,19,20)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=81.2163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.728 g/mol  logS: -2.44755  SlogP: 0.5783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10222  Sterimol/B1: 4.08554  Sterimol/B2: 4.25276  Sterimol/B3: 4.40732
  Sterimol/B4: 5.71868  Sterimol/L: 13.4576 
 
 Surface and Volume Properties
  Accessible surface: 554.162  Positive charged surface: 295.521  Negative charged surface: 258.641  Volume: 270.875
  Hydrophobic surface: 283.814  Hydrophilic surface: 270.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.