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MMsINC code: MMs02599016

Type: Ionized
Formula: C₁₅H₁₈N₃O₃-

SMILES:

OC(CNc1c2cc(N(C)C)ccc2ncc1C(=O)[O-])C

InChI:

InChI=1/C15H19N3O3/c1-9(19)7-17-14-11-6-10(18(2)3)4-5-13(11)16-8-12(14)15(20)21/h4-6,8-9,19H,7H2,1-3H3,(H,16,17)(H,20,21)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1001 kcal/mol

Physical Properties
Molecular Weight: 288.327 g/mol	logS: -2.05181	SlogP: 0.457	Reactive groups: 0

Topological Properties
Globularity: 0.0542645	Sterimol/B1: 2.24098	Sterimol/B2: 2.76168	Sterimol/B3: 3.55124
Sterimol/B4: 9.75491	Sterimol/L: 12.9079

Surface and Volume Properties
Accessible surface: 497.853	Positive charged surface: 360.916	Negative charged surface: 132.042	Volume: 276.625
Hydrophobic surface: 342.738	Hydrophilic surface: 155.115

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

search links for this molecule:

Parent related molecule:

MMs02599015
OTAVA-ZINC05511029