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MAYBRIDGE-ZINC00088884

 MMsINC code: MMs02129853
Type: Neutral
Formula: C12H13Cl2N5O
SMILES:   Clc1cccc(Cl)c1Cn1nc(nn1)N1CCOCC1
InChI:   InChI=1/C12H13Cl2N5O/c13-10-2-1-3-11(14)9(10)8-19-16-12(15-17-19)18-4-6-20-7-5-18/h1-3H,4-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.176 g/mol  logS: -3.28658  SlogP: 2.1312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920881  Sterimol/B1: 2.57227  Sterimol/B2: 3.08963  Sterimol/B3: 5.20925
  Sterimol/B4: 5.90809  Sterimol/L: 13.6802 
 
 Surface and Volume Properties
  Accessible surface: 507.955  Positive charged surface: 291.94  Negative charged surface: 216.015  Volume: 262
  Hydrophobic surface: 416.254  Hydrophilic surface: 91.701
 
 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.