MMsINC Database Search


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MMsINC code: MMs00447775

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1cc2c(N(C)C(=O)C(O)N=C2c2ccccc2)cc1

InChI:

InChI=1/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.2 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.20988	SlogP: 2.4722	Reactive groups: 0

Topological Properties
Globularity: 0.196316	Sterimol/B1: 2.12737	Sterimol/B2: 4.25539	Sterimol/B3: 5.96436
Sterimol/B4: 6.87016	Sterimol/L: 12.7153

Surface and Volume Properties
Accessible surface: 496.367	Positive charged surface: 268.045	Negative charged surface: 228.322	Volume: 270.25
Hydrophobic surface: 405.345	Hydrophilic surface: 91.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.