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PUBCHEM-ZINC06486994

 MMsINC code: MMs03761817
Type: Ionized
Formula: C13H17ClN3O+
SMILES:   Clc1cc2C[NH2+]C(CN3c2c(NC3=O)c1)C(C)C
InChI:   InChI=1/C13H16ClN3O/c1-7(2)11-6-17-12-8(5-15-11)3-9(14)4-10(12)16-13(17)18/h3-4,7,11,15H,5-6H2,1-2H3,(H,16,18)/p+1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.752 g/mol  logS: -2.83055  SlogP: 2.0599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823734  Sterimol/B1: 2.47662  Sterimol/B2: 3.625  Sterimol/B3: 4.21903
  Sterimol/B4: 6.28722  Sterimol/L: 13.5623 
 
 Surface and Volume Properties
  Accessible surface: 468.237  Positive charged surface: 290.337  Negative charged surface: 177.9  Volume: 247.625
  Hydrophobic surface: 327.253  Hydrophilic surface: 140.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03761816
PUBCHEM-ZINC06486994