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PUBCHEM-ZINC01573812

 MMsINC code: MMs02814977
Type: Ionized
Formula: C12H15N4O+
SMILES:   Oc1nc(nc2c1cccc2)N1CC[NH2+]CC1
InChI:   InChI=1/C12H14N4O/c17-11-9-3-1-2-4-10(9)14-12(15-11)16-7-5-13-6-8-16/h1-4,13H,5-8H2,(H,14,15,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.279 g/mol  logS: -2.50427  SlogP: -0.2812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374289  Sterimol/B1: 2.80285  Sterimol/B2: 3.2924  Sterimol/B3: 3.90466
  Sterimol/B4: 5.05262  Sterimol/L: 13.635 
 
 Surface and Volume Properties
  Accessible surface: 444.603  Positive charged surface: 339.646  Negative charged surface: 99.8341  Volume: 223.25
  Hydrophobic surface: 291.932  Hydrophilic surface: 152.671
 
 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:


MMs02814976
PUBCHEM-ZINC01573812