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PUBCHEM-ZINC02534071

 MMsINC code: MMs02896208
Type: Ionized
Formula: C10H14N3O+
SMILES:   O(Cc1[nH]c2c(n1)cccc2)CC[NH3+]
InChI:   InChI=1/C10H13N3O/c11-5-6-14-7-10-12-8-3-1-2-4-9(8)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)=15.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.242 g/mol  logS: -1.41957  SlogP: 0.5878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347875  Sterimol/B1: 2.66952  Sterimol/B2: 2.6915  Sterimol/B3: 3.7195
  Sterimol/B4: 4.5007  Sterimol/L: 12.3039 
 
 Surface and Volume Properties
  Accessible surface: 396.997  Positive charged surface: 304.919  Negative charged surface: 92.0775  Volume: 192.25
  Hydrophobic surface: 292.767  Hydrophilic surface: 104.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02896207
PUBCHEM-ZINC02534071