MMsINC Database Search


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MMsINC code: MMs03186097

Type: Neutral
Formula: C₁₉H₁₆ClN₃O

SMILES:

Clc1cc(\C=C(\C#N)/c2[nH]c3c(n2)cc(cc3)C)c(OCC)cc1

InChI:

InChI=1/C19H16ClN3O/c1-3-24-18-7-5-15(20)10-13(18)9-14(11-21)19-22-16-6-4-12(2)8-17(16)23-19/h4-10H,3H2,1-2H3,(H,22,23)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9731 kcal/mol

Physical Properties
Molecular Weight: 337.81 g/mol	logS: -5.85644	SlogP: 4.9876	Reactive groups: 0

Topological Properties
Globularity: 0.128667	Sterimol/B1: 2.30121	Sterimol/B2: 4.52624	Sterimol/B3: 7.10729
Sterimol/B4: 7.34922	Sterimol/L: 14.9351

Surface and Volume Properties
Accessible surface: 584.301	Positive charged surface: 328.562	Negative charged surface: 255.739	Volume: 320.625
Hydrophobic surface: 462.592	Hydrophilic surface: 121.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.