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MMsINC code: MMs00069303

Type: Ionized
Formula: C₁₈H₁₆N₃O₃-

SMILES:

O=C(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2C)CCC(=O)[O-]

InChI:

InChI=1/C18H17N3O3/c1-12-3-2-10-21-11-15(20-18(12)21)13-4-6-14(7-5-13)19-16(22)8-9-17(23)24/h2-7,10-11H,8-9H2,1H3,(H,19,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2636 kcal/mol

Physical Properties
Molecular Weight: 322.344 g/mol	logS: -3.25007	SlogP: 1.9063	Reactive groups: 0

Topological Properties
Globularity: 0.00459238	Sterimol/B1: 1.969	Sterimol/B2: 2.37189	Sterimol/B3: 2.37471
Sterimol/B4: 6.90725	Sterimol/L: 20.1753

Surface and Volume Properties
Accessible surface: 593.278	Positive charged surface: 325.49	Negative charged surface: 267.788	Volume: 307.125
Hydrophobic surface: 426.32	Hydrophilic surface: 166.958

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00069302
ASINEX-ZINC00072330