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NCID-ZINC01688183

 MMsINC code: MMs02320779
Type: Ionized
Formula: C11H18N5+
SMILES:   [NH+](CCn1ccnc1)(CCn1ccnc1)C
InChI:   InChI=1/C11H17N5/c1-14(6-8-15-4-2-12-10-15)7-9-16-5-3-13-11-16/h2-5,10-11H,6-9H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.3 g/mol  logS: -0.04918  SlogP: -0.1727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749239  Sterimol/B1: 1.969  Sterimol/B2: 2.93026  Sterimol/B3: 3.36483
  Sterimol/B4: 6.28356  Sterimol/L: 15.0544 
 
 Surface and Volume Properties
  Accessible surface: 476.53  Positive charged surface: 396.529  Negative charged surface: 80.001  Volume: 233.75
  Hydrophobic surface: 360.57  Hydrophilic surface: 115.96
 
 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:


MMs02320777
NCID-ZINC01688183