MMsINC Database Search


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MMsINC code: MMs02354324

Type: Neutral
Formula: C₁₄H₁₀ClN₃

SMILES:

Clc1ccccc1-n1nnc(c1)-c1ccccc1

InChI:

InChI=1/C14H10ClN3/c15-12-8-4-5-9-14(12)18-10-13(16-17-18)11-6-2-1-3-7-11/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8476 kcal/mol

Physical Properties
Molecular Weight: 255.708 g/mol	logS: -4.18852	SlogP: 3.5877	Reactive groups: 0

Topological Properties
Globularity: 0.00038487	Sterimol/B1: 2.15674	Sterimol/B2: 2.20865	Sterimol/B3: 3.52638
Sterimol/B4: 5.4489	Sterimol/L: 15.2665

Surface and Volume Properties
Accessible surface: 461.31	Positive charged surface: 193.16	Negative charged surface: 268.15	Volume: 237.375
Hydrophobic surface: 416.041	Hydrophilic surface: 45.269

Pharmacophoric Properties
Hydrogen bond donors: 0	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.