MMsINC Database Search


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MMsINC code: MMs01753664

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C14H13ClN2O2/c1-19-12-5-2-10(3-6-12)8-14(18)17-13-7-4-11(15)9-16-13/h2-7,9H,8H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1213 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.25413	SlogP: 2.92477	Reactive groups: 0

Topological Properties
Globularity: 0.0598587	Sterimol/B1: 3.07829	Sterimol/B2: 3.52192	Sterimol/B3: 4.48682
Sterimol/B4: 5.31081	Sterimol/L: 16.7616

Surface and Volume Properties
Accessible surface: 517.043	Positive charged surface: 318.113	Negative charged surface: 198.93	Volume: 251.375
Hydrophobic surface: 449.814	Hydrophilic surface: 67.229

Pharmacophoric Properties
Hydrogen bond donors: 1	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.