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IBS-ZINC00497776

 MMsINC code: MMs01740311
Type: Neutral
Formula: C6H7ClN2
SMILES:   Clc1nc2n(c1)CCC2
InChI:   InChI=1/C6H7ClN2/c7-5-4-9-3-1-2-6(9)8-5/h4H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.589 g/mol  logS: -1.14612  SlogP: 1.74907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912421  Sterimol/B1: 2.638  Sterimol/B2: 2.7501  Sterimol/B3: 2.81047
  Sterimol/B4: 4.21691  Sterimol/L: 10.4759 
 
 Surface and Volume Properties
  Accessible surface: 312.155  Positive charged surface: 183.704  Negative charged surface: 128.451  Volume: 128.875
  Hydrophobic surface: 261.052  Hydrophilic surface: 51.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01740312
IBS-ZINC00497776