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IBS-ZINC02334016

 MMsINC code: MMs01835305
Type: Neutral
Formula: C13H17ClN4O2
SMILES:   Clc1cc(NC(=O)NNC2CCCC=C2NO)ccc1
InChI:   InChI=1/C13H17ClN4O2/c14-9-4-3-5-10(8-9)15-13(19)17-16-11-6-1-2-7-12(11)18-20/h3-5,7-8,11,16,18,20H,1-2,6H2,(H2,15,17,19)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.758 g/mol  logS: -2.36019  SlogP: 2.3813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732822  Sterimol/B1: 2.62256  Sterimol/B2: 4.01627  Sterimol/B3: 4.16492
  Sterimol/B4: 5.18365  Sterimol/L: 15.8498 
 
 Surface and Volume Properties
  Accessible surface: 528.569  Positive charged surface: 306.915  Negative charged surface: 221.654  Volume: 266.75
  Hydrophobic surface: 375.643  Hydrophilic surface: 152.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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.