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ASINEX-ZINC00041073

 MMsINC code: MMs00062717
Type: Ionized
Formula: C13H19N6O2+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC=C)N1CC[NH2+]CC1)C
InChI:   InChI=1/C13H18N6O2/c1-3-6-19-9-10(17(2)13(21)16-11(9)20)15-12(19)18-7-4-14-5-8-18/h3,14H,1,4-8H2,2H3,(H,16,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.335 g/mol  logS: -1.71109  SlogP: -0.9815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805009  Sterimol/B1: 2.15407  Sterimol/B2: 2.93008  Sterimol/B3: 3.94609
  Sterimol/B4: 8.38116  Sterimol/L: 13.6616 
 
 Surface and Volume Properties
  Accessible surface: 499.688  Positive charged surface: 395.373  Negative charged surface: 104.315  Volume: 273
  Hydrophobic surface: 253.056  Hydrophilic surface: 246.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00062716
ASINEX-ZINC00041073