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PUBCHEM-ZINC02742915

 MMsINC code: MMs02914834
Type: Ionized
Formula: C12H18ClN4O+
SMILES:   Clc1cc(NC(=O)NN2CC[NH+](CC2)C)ccc1
InChI:   InChI=1/C12H17ClN4O/c1-16-5-7-17(8-6-16)15-12(18)14-11-4-2-3-10(13)9-11/h2-4,9H,5-8H2,1H3,(H2,14,15,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.756 g/mol  logS: -1.95769  SlogP: 0.2068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706675  Sterimol/B1: 3.59214  Sterimol/B2: 3.59405  Sterimol/B3: 4.24624
  Sterimol/B4: 6.00653  Sterimol/L: 14.874 
 
 Surface and Volume Properties
  Accessible surface: 509.303  Positive charged surface: 345.078  Negative charged surface: 164.225  Volume: 257.125
  Hydrophobic surface: 403.079  Hydrophilic surface: 106.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02914833
PUBCHEM-ZINC02742915