MMsINC Database Search


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MMsINC code: MMs01487672

Type: Neutral
Formula: C₁₅H₁₁ClN₂O

SMILES:

Clc1ccccc1CNC(=O)c1cc(ccc1)C#N

InChI:

InChI=1/C15H11ClN2O/c16-14-7-2-1-5-13(14)10-18-15(19)12-6-3-4-11(8-12)9-17/h1-8H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.631 kcal/mol

Physical Properties
Molecular Weight: 270.719 g/mol	logS: -4.38413	SlogP: 3.40808	Reactive groups: 0

Topological Properties
Globularity: 0.0678014	Sterimol/B1: 2.41777	Sterimol/B2: 4.24235	Sterimol/B3: 4.31912
Sterimol/B4: 5.92801	Sterimol/L: 16.2181

Surface and Volume Properties
Accessible surface: 498.721	Positive charged surface: 230.905	Negative charged surface: 267.816	Volume: 252.5
Hydrophobic surface: 376.282	Hydrophilic surface: 122.439

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.