MMsINC Database Search


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MMsINC code: MMs03452545

Type: Ionized
Formula: C₁₇H₁₁ClN₅O-

SMILES:

Clc1ccc(cc1)C(=O)n1cc(c2c1cccc2)Cc1nnn[n-]1

InChI:

InChI=1/C17H11ClN5O/c18-13-7-5-11(6-8-13)17(24)23-10-12(9-16-19-21-22-20-16)14-3-1-2-4-15(14)23/h1-8,10H,9H2/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0076 kcal/mol

Physical Properties
Molecular Weight: 336.762 g/mol	logS: -4.06801	SlogP: 2.71617	Reactive groups: 0

Topological Properties
Globularity: 0.0799429	Sterimol/B1: 2.49015	Sterimol/B2: 3.52822	Sterimol/B3: 3.62104
Sterimol/B4: 7.63055	Sterimol/L: 16.8904

Surface and Volume Properties
Accessible surface: 547.85	Positive charged surface: 205.29	Negative charged surface: 337.928	Volume: 297.75
Hydrophobic surface: 384.543	Hydrophilic surface: 163.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs03452544
PUBCHEM-ZINC05935035