MMsINC Database Search


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MMsINC code: MMs00855541

Type: Tautomer
Formula: C₁₅H₁₃ClN₂

SMILES:

Clc1ccccc1-c1nc2c(n1CC)cccc2

InChI:

InChI=1/C15H13ClN2/c1-2-18-14-10-6-5-9-13(14)17-15(18)11-7-3-4-8-12(11)16/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.589 kcal/mol

Physical Properties
Molecular Weight: 256.736 g/mol	logS: -5.44575	SlogP: 4.643	Reactive groups: 0

Topological Properties
Globularity: 0.0975077	Sterimol/B1: 2.5134	Sterimol/B2: 2.6986	Sterimol/B3: 4.57771
Sterimol/B4: 6.91275	Sterimol/L: 13.7276

Surface and Volume Properties
Accessible surface: 469.878	Positive charged surface: 242.888	Negative charged surface: 226.99	Volume: 248.375
Hydrophobic surface: 430.881	Hydrophilic surface: 38.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00855540
CHEMDIV-ZINC00572709