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MMsINC code: MMs03244410

Type: Ionized
Formula: C₁₈H₁₀ClN₄O₃-

SMILES:

Clc1cc2nc(oc2cc1)-c1cnc(nc1)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H11ClN4O3/c19-11-5-6-15-14(7-11)22-16(26-15)10-8-20-18(21-9-10)23-13-4-2-1-3-12(13)17(24)25/h1-9H,(H,24,25)(H,20,21,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5424 kcal/mol

Physical Properties
Molecular Weight: 365.756 g/mol	logS: -6.78961	SlogP: 3.0453	Reactive groups: 0

Topological Properties
Globularity: 7.21707e-08	Sterimol/B1: 2.09861	Sterimol/B2: 2.09882	Sterimol/B3: 3.22657
Sterimol/B4: 6.07915	Sterimol/L: 19.4808

Surface and Volume Properties
Accessible surface: 590.385	Positive charged surface: 298.232	Negative charged surface: 292.153	Volume: 312.125
Hydrophobic surface: 435.037	Hydrophilic surface: 155.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03244409
PUBCHEM-ZINC05338244