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PUBCHEM-ZINC03716153

 MMsINC code: MMs03055413
Type: Neutral
Formula: C8H12ClN5
SMILES:   Clc1nc(nc(N2CCNCC2)c1)N
InChI:   InChI=1/C8H12ClN5/c9-6-5-7(13-8(10)12-6)14-3-1-11-2-4-14/h5,11H,1-4H2,(H2,10,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.672 g/mol  logS: -1.81036  SlogP: 0.1218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605846  Sterimol/B1: 2.55787  Sterimol/B2: 3.45038  Sterimol/B3: 3.64351
  Sterimol/B4: 5.49919  Sterimol/L: 11.4018 
 
 Surface and Volume Properties
  Accessible surface: 402.703  Positive charged surface: 282.46  Negative charged surface: 120.243  Volume: 188.375
  Hydrophobic surface: 248.449  Hydrophilic surface: 154.254
 
 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


MMs03055414
PUBCHEM-ZINC03716153