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IBS-ZINC00531732

 MMsINC code: MMs01748007
Type: Neutral
Formula: C11H11ClN4O2
SMILES:   Clc1nc(ncc1C(OCC)=O)-n1ncc(c1)C
InChI:   InChI=1/C11H11ClN4O2/c1-3-18-10(17)8-5-13-11(15-9(8)12)16-6-7(2)4-14-16/h4-6H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=56.9045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.688 g/mol  logS: -2.95835  SlogP: 1.80082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0085817  Sterimol/B1: 2.37592  Sterimol/B2: 2.51466  Sterimol/B3: 2.94712
  Sterimol/B4: 6.20641  Sterimol/L: 16.8764 
 
 Surface and Volume Properties
  Accessible surface: 491.552  Positive charged surface: 309.128  Negative charged surface: 182.424  Volume: 233.75
  Hydrophobic surface: 363.506  Hydrophilic surface: 128.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.