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IFLAB-ZINC04243246

 MMsINC code: MMs02028394
Type: Neutral
Formula: C7H11ClN4
SMILES:   Clc1ncnc(NCCC)c1N
InChI:   InChI=1/C7H11ClN4/c1-2-3-10-7-5(9)6(8)11-4-12-7/h4H,2-3,9H2,1H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.646 g/mol  logS: -1.69087  SlogP: 1.5341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267334  Sterimol/B1: 2.37528  Sterimol/B2: 2.37566  Sterimol/B3: 4.09204
  Sterimol/B4: 4.50071  Sterimol/L: 13.2519 
 
 Surface and Volume Properties
  Accessible surface: 384.62  Positive charged surface: 254.663  Negative charged surface: 129.957  Volume: 171
  Hydrophobic surface: 228.765  Hydrophilic surface: 155.855
 
 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.