MMsINC Database Search


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MMsINC code: MMs02671392

Type: Neutral
Formula: C₁₉H₁₃ClN₂

SMILES:

Clc1ccc(cc1)-c1n2C=C(C=Cc2nc1)c1ccccc1

InChI:

InChI=1/C19H13ClN2/c20-17-9-6-15(7-10-17)18-12-21-19-11-8-16(13-22(18)19)14-4-2-1-3-5-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1322 kcal/mol

Physical Properties
Molecular Weight: 304.78 g/mol	logS: -5.52268	SlogP: 5.2284	Reactive groups: 0

Topological Properties
Globularity: 0.0564914	Sterimol/B1: 3.3446	Sterimol/B2: 3.52018	Sterimol/B3: 4.1235
Sterimol/B4: 7.60534	Sterimol/L: 14.4169

Surface and Volume Properties
Accessible surface: 537.792	Positive charged surface: 254.969	Negative charged surface: 282.823	Volume: 290
Hydrophobic surface: 511.802	Hydrophilic surface: 25.99

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.