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NCID-ZINC01667155

 MMsINC code: MMs02303322
Type: Ionized
Formula: C10H12N3+
SMILES:   [NH+]1(CC1)Cc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C10H11N3/c1-2-4-9-8(3-1)11-10(12-9)7-13-5-6-13/h1-4H,5-7H2,(H,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.227 g/mol  logS: -1.6323  SlogP: 0.2278  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0421954  Sterimol/B1: 2.98738  Sterimol/B2: 3.05694  Sterimol/B3: 3.5284
  Sterimol/B4: 4.29797  Sterimol/L: 12.739 
 
 Surface and Volume Properties
  Accessible surface: 390.395  Positive charged surface: 299.246  Negative charged surface: 91.1492  Volume: 179.75
  Hydrophobic surface: 332.778  Hydrophilic surface: 57.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02303320
NCID-ZINC01667155