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IFLAB-ZINC04243289

 MMsINC code: MMs02028414
Type: Neutral
Formula: C7H7ClN4
SMILES:   Clc1nc(c2ncn(c2n1)C)C
InChI:   InChI=1/C7H7ClN4/c1-4-5-6(11-7(8)10-4)12(2)3-9-5/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.614 g/mol  logS: -3.01537  SlogP: 1.68432  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0299716  Sterimol/B1: 2.09767  Sterimol/B2: 2.51208  Sterimol/B3: 3.05038
  Sterimol/B4: 6.82189  Sterimol/L: 10.5305 
 
 Surface and Volume Properties
  Accessible surface: 360.117  Positive charged surface: 227.054  Negative charged surface: 133.063  Volume: 155.375
  Hydrophobic surface: 307.225  Hydrophilic surface: 52.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.