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IFLAB-ZINC04243241

 MMsINC code: MMs02028390
Type: Neutral
Formula: C7H11ClN4
SMILES:   Clc1ncnc(NC(C)C)c1N
InChI:   InChI=1/C7H11ClN4/c1-4(2)12-7-5(9)6(8)10-3-11-7/h3-4H,9H2,1-2H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.646 g/mol  logS: -1.81631  SlogP: 1.5325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106134  Sterimol/B1: 2.21255  Sterimol/B2: 3.80395  Sterimol/B3: 4.2786
  Sterimol/B4: 4.716  Sterimol/L: 11.9299 
 
 Surface and Volume Properties
  Accessible surface: 378.814  Positive charged surface: 242.264  Negative charged surface: 136.55  Volume: 170.75
  Hydrophobic surface: 213.517  Hydrophilic surface: 165.297
 
 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.