MMsINC Database Search


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MMsINC code: MMs00189904

Type: Neutral
Formula: C₁₂H₁₀ClN₃O

SMILES:

Clc1ccccc1NC(=O)Nc1ncccc1

InChI:

InChI=1/C12H10ClN3O/c13-9-5-1-2-6-10(9)15-12(17)16-11-7-3-4-8-14-11/h1-8H,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3279 kcal/mol

Physical Properties
Molecular Weight: 247.685 g/mol	logS: -3.03946	SlogP: 3.379	Reactive groups: 0

Topological Properties
Globularity: 0.0122122	Sterimol/B1: 2.17769	Sterimol/B2: 2.55985	Sterimol/B3: 3.16333
Sterimol/B4: 6.40208	Sterimol/L: 14.42

Surface and Volume Properties
Accessible surface: 450.925	Positive charged surface: 247.002	Negative charged surface: 203.923	Volume: 221
Hydrophobic surface: 383.91	Hydrophilic surface: 67.015

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.