MMsINC Database Search


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MMsINC code: MMs02609342

Type: Neutral
Formula: C₁₈H₁₆ClN₃O

SMILES:

Clc1ccccc1CC(=O)Nc1ccccc1-c1cn(nc1)C

InChI:

InChI=1/C18H16ClN3O/c1-22-12-14(11-20-22)15-7-3-5-9-17(15)21-18(23)10-13-6-2-4-8-16(13)19/h2-9,11-12H,10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0142 kcal/mol

Physical Properties
Molecular Weight: 325.799 g/mol	logS: -4.90706	SlogP: 4.28087	Reactive groups: 0

Topological Properties
Globularity: 0.0701365	Sterimol/B1: 2.52831	Sterimol/B2: 3.48798	Sterimol/B3: 4.62077
Sterimol/B4: 8.82045	Sterimol/L: 16.203

Surface and Volume Properties
Accessible surface: 565.75	Positive charged surface: 335.01	Negative charged surface: 230.74	Volume: 307.375
Hydrophobic surface: 506.566	Hydrophilic surface: 59.184

Pharmacophoric Properties
Hydrogen bond donors: 1	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.