MMsINC Database Search


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MMsINC code: MMs02630021

Type: Neutral
Formula: C₁₉H₁₆ClN₃O

SMILES:

Clc1nc2c(cc1C(Nc1ccccc1OC)C#N)cccc2C

InChI:

InChI=1/C19H16ClN3O/c1-12-6-5-7-13-10-14(19(20)23-18(12)13)16(11-21)22-15-8-3-4-9-17(15)24-2/h3-10,16,22H,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.617 kcal/mol

Physical Properties
Molecular Weight: 337.81 g/mol	logS: -5.17155	SlogP: 4.9775	Reactive groups: 0

Topological Properties
Globularity: 0.041059	Sterimol/B1: 2.5743	Sterimol/B2: 4.59971	Sterimol/B3: 5.81337
Sterimol/B4: 6.38091	Sterimol/L: 16.257

Surface and Volume Properties
Accessible surface: 584.273	Positive charged surface: 311.131	Negative charged surface: 267.856	Volume: 317.5
Hydrophobic surface: 496.141	Hydrophilic surface: 88.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.