MMsINC Database Search


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MMsINC code: MMs02176906

Type: Neutral
Formula: C₁₄H₁₀ClNO₂

SMILES:

Clc1cc2Nc3c(cc(OC)cc3)C(=O)c2cc1

InChI:

InChI=1/C14H10ClNO2/c1-18-9-3-5-12-11(7-9)14(17)10-4-2-8(15)6-13(10)16-12/h2-7H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.536 kcal/mol

Physical Properties
Molecular Weight: 259.692 g/mol	logS: -4.21718	SlogP: 3.6366	Reactive groups: 0

Topological Properties
Globularity: 0.00974506	Sterimol/B1: 2.372	Sterimol/B2: 2.53006	Sterimol/B3: 4.20304
Sterimol/B4: 4.28082	Sterimol/L: 15.5574

Surface and Volume Properties
Accessible surface: 448.87	Positive charged surface: 243.243	Negative charged surface: 205.628	Volume: 228.625
Hydrophobic surface: 383.593	Hydrophilic surface: 65.277

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.