MMsINC Database Search


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MMsINC code: MMs02198286

Type: Neutral
Formula: C₁₁H₉ClN₂O

SMILES:

Clc1cc2[nH]c3c(CCNC3=O)c2cc1

InChI:

InChI=1/C11H9ClN2O/c12-6-1-2-7-8-3-4-13-11(15)10(8)14-9(7)5-6/h1-2,5,14H,3-4H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3364 kcal/mol

Physical Properties
Molecular Weight: 220.659 g/mol	logS: -2.89199	SlogP: 2.10717	Reactive groups: 0

Topological Properties
Globularity: 0.0274227	Sterimol/B1: 2.73939	Sterimol/B2: 2.77794	Sterimol/B3: 2.99386
Sterimol/B4: 5.56429	Sterimol/L: 12.8031

Surface and Volume Properties
Accessible surface: 397.588	Positive charged surface: 213.808	Negative charged surface: 177.395	Volume: 193.25
Hydrophobic surface: 289.703	Hydrophilic surface: 107.885

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.