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ENAMINE-ZINC03206408

 MMsINC code: MMs01306157
Type: Neutral
Formula: C8H8ClN5
SMILES:   Clc1nnc(-n2nc(cc2N)C)cc1
InChI:   InChI=1/C8H8ClN5/c1-5-4-7(10)14(13-5)8-3-2-6(9)11-12-8/h2-4H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.64 g/mol  logS: -1.97581  SlogP: 1.20632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190718  Sterimol/B1: 2.48368  Sterimol/B2: 2.50717  Sterimol/B3: 2.52089
  Sterimol/B4: 5.87832  Sterimol/L: 13.509 
 
 Surface and Volume Properties
  Accessible surface: 398.665  Positive charged surface: 184.66  Negative charged surface: 214.004  Volume: 180.25
  Hydrophobic surface: 284.603  Hydrophilic surface: 114.062
 
 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.