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NCID-ZINC01669585

 MMsINC code: MMs02305649
Type: Neutral
Formula: C7H11ClN4
SMILES:   Clc1nc(nc(NCCC)c1)N
InChI:   InChI=1/C7H11ClN4/c1-2-3-10-6-4-5(8)11-7(9)12-6/h4H,2-3H2,1H3,(H3,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-35.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.646 g/mol  logS: -2.29261  SlogP: 1.5341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229167  Sterimol/B1: 2.37498  Sterimol/B2: 2.37524  Sterimol/B3: 3.61964
  Sterimol/B4: 5.37748  Sterimol/L: 12.9342 
 
 Surface and Volume Properties
  Accessible surface: 394.043  Positive charged surface: 245.051  Negative charged surface: 148.992  Volume: 173.75
  Hydrophobic surface: 217.888  Hydrophilic surface: 176.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.