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PUBCHEM-ZINC02037630

 MMsINC code: MMs02862078
Type: Neutral
Formula: C7H11ClN4O
SMILES:   Clc1nc(nc(OCC)n1)NCC
InChI:   InChI=1/C7H11ClN4O/c1-3-9-6-10-5(8)11-7(12-6)13-4-2/h3-4H2,1-2H3,(H,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-50.3273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.645 g/mol  logS: -3.49097  SlogP: 1.3555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212691  Sterimol/B1: 2.25078  Sterimol/B2: 2.37481  Sterimol/B3: 2.37605
  Sterimol/B4: 6.58445  Sterimol/L: 14.3382 
 
 Surface and Volume Properties
  Accessible surface: 422.686  Positive charged surface: 267.58  Negative charged surface: 155.106  Volume: 183.625
  Hydrophobic surface: 278.336  Hydrophilic surface: 144.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.