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MMsINC code: MMs00089476

Type: Ionized
Formula: C₁₂H₁₃N₂O₂-

SMILES:

O=C([O-])Cn1c2c(nc1CCC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0691 kcal/mol

Physical Properties
Molecular Weight: 217.248 g/mol	logS: -2.66416	SlogP: 1.00507	Reactive groups: 0

Topological Properties
Globularity: 0.072577	Sterimol/B1: 2.8293	Sterimol/B2: 3.39336	Sterimol/B3: 3.81833
Sterimol/B4: 5.73321	Sterimol/L: 12.612

Surface and Volume Properties
Accessible surface: 419.238	Positive charged surface: 244.131	Negative charged surface: 175.107	Volume: 214
Hydrophobic surface: 305.058	Hydrophilic surface: 114.18

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00089475
ASINEX-ZINC00194316