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IFLAB-ZINC04243269

 MMsINC code: MMs02028404
Type: Neutral
Formula: C8H13ClN4
SMILES:   Clc1nc(NC(CC)C)c(N)cn1
InChI:   InChI=1/C8H13ClN4/c1-3-5(2)12-7-6(10)4-11-8(9)13-7/h4-5H,3,10H2,1-2H3,(H,11,12,13)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.673 g/mol  logS: -2.30856  SlogP: 1.9226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194628  Sterimol/B1: 2.35146  Sterimol/B2: 2.88392  Sterimol/B3: 5.00671
  Sterimol/B4: 6.41197  Sterimol/L: 10.7517 
 
 Surface and Volume Properties
  Accessible surface: 405.794  Positive charged surface: 254.903  Negative charged surface: 150.891  Volume: 188.625
  Hydrophobic surface: 272.107  Hydrophilic surface: 133.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.