MMsINC Database Search


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MMsINC code: MMs01005456

Type: Neutral
Formula: C₁₄H₉ClN₂O₂

SMILES:

Clc1cc(ccc1N1C(=O)c2c(cncc2)C1=O)C

InChI:

InChI=1/C14H9ClN2O2/c1-8-2-3-12(11(15)6-8)17-13(18)9-4-5-16-7-10(9)14(17)19/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1552 kcal/mol

Physical Properties
Molecular Weight: 272.691 g/mol	logS: -3.70866	SlogP: 2.84402	Reactive groups: 0

Topological Properties
Globularity: 0.0809247	Sterimol/B1: 3.62734	Sterimol/B2: 3.88031	Sterimol/B3: 4.1233
Sterimol/B4: 4.74564	Sterimol/L: 14.6736

Surface and Volume Properties
Accessible surface: 462.889	Positive charged surface: 246.725	Negative charged surface: 216.163	Volume: 238
Hydrophobic surface: 377.193	Hydrophilic surface: 85.696

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.