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ASINEX-ZINC04894755

 MMsINC code: MMs00397348
Type: Neutral
Formula: C10H11ClN4O4
SMILES:   Clc1cc(NC(CO)(C)C)c([N+](=O)[O-])c2nonc12
InChI:   InChI=1/C10H11ClN4O4/c1-10(2,4-16)12-6-3-5(11)7-8(14-19-13-7)9(6)15(17)18/h3,12,16H,4H2,1-2H3

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Potential Energy
Epot(MMFF94)=167.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.675 g/mol  logS: -3.61239  SlogP: 1.9672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108861  Sterimol/B1: 2.39319  Sterimol/B2: 4.61904  Sterimol/B3: 4.83904
  Sterimol/B4: 5.88712  Sterimol/L: 13.1106 
 
 Surface and Volume Properties
  Accessible surface: 450.761  Positive charged surface: 206.685  Negative charged surface: 244.076  Volume: 225.5
  Hydrophobic surface: 194.116  Hydrophilic surface: 256.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.