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KEYORGANICS-ZINC01398295

 MMsINC code: MMs02104745
Type: Neutral
Formula: C9H15ClN5+
SMILES:   Clc1nc(nc(N2CC[NH+](CC2)C)c1)N
InChI:   InChI=1/C9H14ClN5/c1-14-2-4-15(5-3-14)8-6-7(10)12-9(11)13-8/h6H,2-5H2,1H3,(H2,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=10.9605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.707 g/mol  logS: -1.91692  SlogP: -0.9531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753739  Sterimol/B1: 2.51685  Sterimol/B2: 3.68494  Sterimol/B3: 4.17989
  Sterimol/B4: 5.3613  Sterimol/L: 12.6508 
 
 Surface and Volume Properties
  Accessible surface: 436.68  Positive charged surface: 323.784  Negative charged surface: 112.895  Volume: 211.125
  Hydrophobic surface: 261.693  Hydrophilic surface: 174.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs02104746
KEYORGANICS-ZINC01398295