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NCID-ZINC01615469

 MMsINC code: MMs02265127
Type: Neutral
Formula: C7H8ClN3
SMILES:   Clc1nc(nc2c1CCC2)N
InChI:   InChI=1/C7H8ClN3/c8-6-4-2-1-3-5(4)10-7(9)11-6/h1-3H2,(H2,9,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.0485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.615 g/mol  logS: -2.2295  SlogP: 1.20084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545064  Sterimol/B1: 2.55937  Sterimol/B2: 2.91645  Sterimol/B3: 3.30711
  Sterimol/B4: 5.82812  Sterimol/L: 10.3842 
 
 Surface and Volume Properties
  Accessible surface: 340.049  Positive charged surface: 204.3  Negative charged surface: 135.749  Volume: 148.125
  Hydrophobic surface: 220.284  Hydrophilic surface: 119.765
 
 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.