MMsINC Database Search


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MMsINC code: MMs00569753

Type: Ionized
Formula: C₁₄H₁₀ClN₄O-

SMILES:

Clc1ccccc1COc1ccc(cc1)-c1nnn[n-]1

InChI:

InChI=1/C14H10ClN4O/c15-13-4-2-1-3-11(13)9-20-12-7-5-10(6-8-12)14-16-18-19-17-14/h1-8H,9H2/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9876 kcal/mol

Physical Properties
Molecular Weight: 285.714 g/mol	logS: -4.59808	SlogP: 2.9946	Reactive groups: 0

Topological Properties
Globularity: 0.00328639	Sterimol/B1: 2.38815	Sterimol/B2: 2.38993	Sterimol/B3: 2.53441
Sterimol/B4: 6.42059	Sterimol/L: 17.3203

Surface and Volume Properties
Accessible surface: 503.843	Positive charged surface: 191.41	Negative charged surface: 312.433	Volume: 255.25
Hydrophobic surface: 377.438	Hydrophilic surface: 126.405

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:

MMs00569752
CHEMBLOCK-ZINC04690171