MMsINC Database Search


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MMsINC code: MMs02637659

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₂

SMILES:

Clc1cc2N(CNc3ccccc3)C(Oc2cc1)=O

InChI:

InChI=1/C14H11ClN2O2/c15-10-6-7-13-12(8-10)17(14(18)19-13)9-16-11-4-2-1-3-5-11/h1-8,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1928 kcal/mol

Physical Properties
Molecular Weight: 274.707 g/mol	logS: -4.08696	SlogP: 3.7284	Reactive groups: 0

Topological Properties
Globularity: 0.0883138	Sterimol/B1: 2.60161	Sterimol/B2: 3.89235	Sterimol/B3: 4.24891
Sterimol/B4: 4.77599	Sterimol/L: 14.2953

Surface and Volume Properties
Accessible surface: 470.178	Positive charged surface: 233.25	Negative charged surface: 236.928	Volume: 244.5
Hydrophobic surface: 389.547	Hydrophilic surface: 80.631

Pharmacophoric Properties
Hydrogen bond donors: 1	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.