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MMsINC code: MMs02110672

Type: Ionized
Formula: C₁₄H₁₅N₂O₃-

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)CCC(=O)[O-]

InChI:

InChI=1/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4583 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -1.90251	SlogP: 0.35667	Reactive groups: 0

Topological Properties
Globularity: 0.0264821	Sterimol/B1: 2.54457	Sterimol/B2: 2.75031	Sterimol/B3: 2.82853
Sterimol/B4: 7.09806	Sterimol/L: 16.3582

Surface and Volume Properties
Accessible surface: 499.611	Positive charged surface: 299.845	Negative charged surface: 195.481	Volume: 247.125
Hydrophobic surface: 312.504	Hydrophilic surface: 187.107

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02110671
KEYORGANICS-ZINC02557704