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PUBCHEM-ZINC03623185

 MMsINC code: MMs03024949
Type: Ionized
Formula: C13H19N4+
SMILES:   [NH+]1(CCN(CC1)Cn1c2c(nc1)cccc2)C
InChI:   InChI=1/C13H18N4/c1-15-6-8-16(9-7-15)11-17-10-14-12-4-2-3-5-13(12)17/h2-5,10H,6-9,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.323 g/mol  logS: -1.32432  SlogP: 0.0905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118532  Sterimol/B1: 2.57686  Sterimol/B2: 2.96146  Sterimol/B3: 4.15032
  Sterimol/B4: 5.30265  Sterimol/L: 14.2164 
 
 Surface and Volume Properties
  Accessible surface: 464.302  Positive charged surface: 369.84  Negative charged surface: 94.4616  Volume: 244.75
  Hydrophobic surface: 383.26  Hydrophilic surface: 81.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03024948
PUBCHEM-ZINC03623185