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ASINEX-ZINC04386638

 MMsINC code: MMs00331288
Type: Ionized
Formula: C10H14N3O+
SMILES:   Oc1cc2nc([nH]c2cc1)CCC[NH3+]
InChI:   InChI=1/C10H13N3O/c11-5-1-2-10-12-8-4-3-7(14)6-9(8)13-10/h3-4,6,14H,1-2,5,11H2,(H,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.58929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.242 g/mol  logS: -1.17822  SlogP: 0.44297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252605  Sterimol/B1: 2.3908  Sterimol/B2: 3.23129  Sterimol/B3: 3.48854
  Sterimol/B4: 4.4189  Sterimol/L: 14.0226 
 
 Surface and Volume Properties
  Accessible surface: 419.907  Positive charged surface: 318.666  Negative charged surface: 101.241  Volume: 193.25
  Hydrophobic surface: 248.578  Hydrophilic surface: 171.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00331287
ASINEX-ZINC04386638