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NCID-ZINC01592158

 MMsINC code: MMs02246730
Type: Neutral
Formula: C10H14N3+
SMILES:   [NH+]=1CCNC=1Cc1ccc(N)cc1
InChI:   InChI=1/C10H13N3/c11-9-3-1-8(2-4-9)7-10-12-5-6-13-10/h1-4H,5-7,11H2,(H,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.243 g/mol  logS: -1.53258  SlogP: -1.10643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132242  Sterimol/B1: 2.43869  Sterimol/B2: 2.98719  Sterimol/B3: 4.27932
  Sterimol/B4: 4.85161  Sterimol/L: 12.5075 
 
 Surface and Volume Properties
  Accessible surface: 402.671  Positive charged surface: 324.223  Negative charged surface: 78.4485  Volume: 184.125
  Hydrophobic surface: 265.131  Hydrophilic surface: 137.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02246731
NCID-ZINC01592158