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IFLAB-ZINC03703694

 MMsINC code: MMs02005412
Type: Ionized
Formula: C14H15N2O2+
SMILES:   Oc1cc2c(cc1O)CC[NH2+]C2c1cccnc1
InChI:   InChI=1/C14H14N2O2/c17-12-6-9-3-5-16-14(11(9)7-13(12)18)10-2-1-4-15-8-10/h1-2,4,6-8,14,16-18H,3,5H2/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.286 g/mol  logS: -1.07072  SlogP: 0.79717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130504  Sterimol/B1: 3.02797  Sterimol/B2: 3.98614  Sterimol/B3: 4.3804
  Sterimol/B4: 6.15773  Sterimol/L: 12.5832 
 
 Surface and Volume Properties
  Accessible surface: 447.783  Positive charged surface: 323.361  Negative charged surface: 124.422  Volume: 237.625
  Hydrophobic surface: 305.695  Hydrophilic surface: 142.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02005411
IFLAB-ZINC03703694