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CHEMSTAR-ZINC02008723

 MMsINC code: MMs01079665
Type: Ionized
Formula: C11H15N2O+
SMILES:   OC(C[NH2+]C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C11H14N2O/c1-12-7-11(14)9-6-13-10-5-3-2-4-8(9)10/h2-6,11-14H,7H2,1H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.254 g/mol  logS: -1.18835  SlogP: 0.49  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841294  Sterimol/B1: 2.1336  Sterimol/B2: 3.93939  Sterimol/B3: 4.39489
  Sterimol/B4: 4.7721  Sterimol/L: 13.4538 
 
 Surface and Volume Properties
  Accessible surface: 423.421  Positive charged surface: 303.536  Negative charged surface: 114.199  Volume: 199.25
  Hydrophobic surface: 285.918  Hydrophilic surface: 137.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01079664
CHEMSTAR-ZINC02008723