MMsINC Database Search


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MMsINC code: MMs02214324

Type: Neutral
Formula: C₁₅H₁₀ClN₃

SMILES:

Clc1nc(nc(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C15H10ClN3/c16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)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)=23.1764 kcal/mol

Physical Properties
Molecular Weight: 267.719 g/mol	logS: -7.15755	SlogP: 3.859	Reactive groups: 0

Topological Properties
Globularity: 4.57177e-07	Sterimol/B1: 2.09721	Sterimol/B2: 2.10344	Sterimol/B3: 3.26181
Sterimol/B4: 7.88822	Sterimol/L: 14.5156

Surface and Volume Properties
Accessible surface: 490.041	Positive charged surface: 206.008	Negative charged surface: 272.962	Volume: 249.75
Hydrophobic surface: 447.925	Hydrophilic surface: 42.116

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.