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PUBCHEM-ZINC05422366

 MMsINC code: MMs03264750
Type: Ionized
Formula: C11H13N4+
SMILES:   [NH2+]=C(NCc1nc2c(cc1)cccc2)N
InChI:   InChI=1/C11H12N4/c12-11(13)14-7-9-6-5-8-3-1-2-4-10(8)15-9/h1-6H,7H2,(H4,12,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-40.4454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.253 g/mol  logS: -2.39605  SlogP: -0.3354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798818  Sterimol/B1: 2.54  Sterimol/B2: 3.47888  Sterimol/B3: 3.83995
  Sterimol/B4: 5.2462  Sterimol/L: 12.5122 
 
 Surface and Volume Properties
  Accessible surface: 413.699  Positive charged surface: 282.771  Negative charged surface: 125.698  Volume: 199.625
  Hydrophobic surface: 262.046  Hydrophilic surface: 151.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs03264749
PUBCHEM-ZINC05422366