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MMsINC code: MMs00914523

Type: Ionized
Formula: C₁₂H₁₃N₂O₂-

SMILES:

O=C([O-])C(Cc1[nH]c2c(n1)cccc2)(C)C

InChI:

InChI=1/C12H14N2O2/c1-12(2,11(15)16)7-10-13-8-5-3-4-6-9(8)14-10/h3-6H,7H2,1-2H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2472 kcal/mol

Physical Properties
Molecular Weight: 217.248 g/mol	logS: -2.21318	SlogP: 0.88147	Reactive groups: 0

Topological Properties
Globularity: 0.0948984	Sterimol/B1: 2.19872	Sterimol/B2: 2.84319	Sterimol/B3: 4.38491
Sterimol/B4: 5.123	Sterimol/L: 13.1726

Surface and Volume Properties
Accessible surface: 426.081	Positive charged surface: 242.879	Negative charged surface: 183.202	Volume: 211.125
Hydrophobic surface: 290.263	Hydrophilic surface: 135.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs00914522
CHEMDIV-ZINC03654652