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PUBCHEM-ZINC05665125

 MMsINC code: MMs03339851
Type: Ionized
Formula: C15H23ClN6O2+2
SMILES:   Cl\C(=C/CN1C2=C(NC1=[N+]1CC[NH+](CC1)C)N(C)C(=O)NC2=O)\C
InChI:   InChI=1/C15H21ClN6O2/c1-10(16)4-5-22-11-12(20(3)15(24)18-13(11)23)17-14(22)21-8-6-19(2)7-9-21/h4H,5-9H2,1-3H3,(H,18,23,24)/p+2/b10-4+

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Potential Energy
Epot(MMFF94)=29.8953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.842 g/mol  logS: -2.11475  SlogP: -1.6094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818957  Sterimol/B1: 2.559  Sterimol/B2: 3.44178  Sterimol/B3: 4.71034
  Sterimol/B4: 10.0473  Sterimol/L: 14.319 
 
 Surface and Volume Properties
  Accessible surface: 586.488  Positive charged surface: 445.659  Negative charged surface: 140.829  Volume: 325.5
  Hydrophobic surface: 401.086  Hydrophilic surface: 185.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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:


MMs03339850
PUBCHEM-ZINC05665125