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PUBCHEM-ZINC05422312

 MMsINC code: MMs03264720
Type: Ionized
Formula: C11H13N4+
SMILES:   [NH2+]=C(NCc1c2c(ncc1)cccc2)N
InChI:   InChI=1/C11H12N4/c12-11(13)15-7-8-5-6-14-10-4-2-1-3-9(8)10/h1-6H,7H2,(H4,12,13,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-34.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.253 g/mol  logS: -2.24313  SlogP: -0.3354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105219  Sterimol/B1: 2.53243  Sterimol/B2: 2.72942  Sterimol/B3: 3.98211
  Sterimol/B4: 7.41866  Sterimol/L: 12.1719 
 
 Surface and Volume Properties
  Accessible surface: 421.221  Positive charged surface: 296.116  Negative charged surface: 120.899  Volume: 203.75
  Hydrophobic surface: 251.042  Hydrophilic surface: 170.179
 
 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:


MMs03264719
PUBCHEM-ZINC05422312