MMsINC Database Search


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MMsINC code: MMs01005462

Type: Neutral
Formula: C₁₄H₁₁ClN₂O

SMILES:

Clc1cc(ccc1N1Cc2c(cncc2)C1=O)C

InChI:

InChI=1/C14H11ClN2O/c1-9-2-3-13(12(15)6-9)17-8-10-4-5-16-7-11(10)14(17)18/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9256 kcal/mol

Physical Properties
Molecular Weight: 258.708 g/mol	logS: -3.32135	SlogP: 3.47022	Reactive groups: 0

Topological Properties
Globularity: 0.0838333	Sterimol/B1: 3.62867	Sterimol/B2: 3.67468	Sterimol/B3: 4.17901
Sterimol/B4: 4.74499	Sterimol/L: 14.7663

Surface and Volume Properties
Accessible surface: 465.329	Positive charged surface: 272.581	Negative charged surface: 192.748	Volume: 237.75
Hydrophobic surface: 408.427	Hydrophilic surface: 56.902

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.