MMsINC Database Search


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MMsINC code: MMs02668622

Type: Neutral
Formula: C₁₄H₁₀ClN₃

SMILES:

Clc1n(nnc1-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7349 kcal/mol

Physical Properties
Molecular Weight: 255.708 g/mol	logS: -4.49978	SlogP: 3.5877	Reactive groups: 0

Topological Properties
Globularity: 0.0401611	Sterimol/B1: 2.76777	Sterimol/B2: 2.94913	Sterimol/B3: 3.35785
Sterimol/B4: 4.49149	Sterimol/L: 15.2655

Surface and Volume Properties
Accessible surface: 459.586	Positive charged surface: 191.816	Negative charged surface: 267.77	Volume: 234.5
Hydrophobic surface: 417.476	Hydrophilic surface: 42.11

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.