MMsINC Database Search


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MMsINC code: MMs01663940

Type: Neutral
Formula: C₁₆H₁₁ClN₂O

SMILES:

Clc1ccccc1\C=C\c1onc(n1)-c1ccccc1

InChI:

InChI=1/C16H11ClN2O/c17-14-9-5-4-6-12(14)10-11-15-18-16(19-20-15)13-7-2-1-3-8-13/h1-11H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0901 kcal/mol

Physical Properties
Molecular Weight: 282.73 g/mol	logS: -6.1653	SlogP: 4.5604	Reactive groups: 0

Topological Properties
Globularity: 3.60401e-07	Sterimol/B1: 2.09884	Sterimol/B2: 2.10087	Sterimol/B3: 3.61002
Sterimol/B4: 5.41664	Sterimol/L: 17.7103

Surface and Volume Properties
Accessible surface: 520.352	Positive charged surface: 224.957	Negative charged surface: 295.395	Volume: 263
Hydrophobic surface: 463.654	Hydrophilic surface: 56.698

Pharmacophoric Properties
Hydrogen bond donors: 0	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.