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NCID-ZINC01761730

 MMsINC code: MMs02367680
Type: Neutral
Formula: C5H7ClN2O
SMILES:   Clc1nc(n(c1)C)CO
InChI:   InChI=1/C5H7ClN2O/c1-8-2-4(6)7-5(8)3-9/h2,9H,3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.577 g/mol  logS: -0.5315  SlogP: 1.1914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949802  Sterimol/B1: 2.14808  Sterimol/B2: 2.38663  Sterimol/B3: 2.75155
  Sterimol/B4: 6.18379  Sterimol/L: 9.89363 
 
 Surface and Volume Properties
  Accessible surface: 316.574  Positive charged surface: 187.736  Negative charged surface: 128.839  Volume: 128.125
  Hydrophobic surface: 208.681  Hydrophilic surface: 107.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.