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APOLLO-ZINC02509367

 MMsINC code: MMs00052368
Type: Neutral
Formula: C6H8ClN3O
SMILES:   Clc1nccnc1NCCO
InChI:   InChI=1/C6H8ClN3O/c7-5-6(10-3-4-11)9-2-1-8-5/h1-2,11H,3-4H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.603 g/mol  logS: 0.18067  SlogP: 0.5342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384848  Sterimol/B1: 2.47463  Sterimol/B2: 2.62217  Sterimol/B3: 2.69216
  Sterimol/B4: 6.12058  Sterimol/L: 11.4965 
 
 Surface and Volume Properties
  Accessible surface: 350.976  Positive charged surface: 245.539  Negative charged surface: 105.437  Volume: 149.25
  Hydrophobic surface: 250.352  Hydrophilic surface: 100.624
 
 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.