MMsINC Database Search


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MMsINC code: MMs00593181

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)C=1OC(=O)/C(/N=1)=C/Nc1ccc(cc1)C

InChI:

InChI=1/C17H13ClN2O2/c1-11-2-8-14(9-3-11)19-10-15-17(21)22-16(20-15)12-4-6-13(18)7-5-12/h2-10,19H,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0097 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.85487	SlogP: 3.90532	Reactive groups: 0

Topological Properties
Globularity: 0.00209336	Sterimol/B1: 2.10405	Sterimol/B2: 2.51229	Sterimol/B3: 3.94669
Sterimol/B4: 6.10241	Sterimol/L: 18.8032

Surface and Volume Properties
Accessible surface: 567.933	Positive charged surface: 266.237	Negative charged surface: 301.696	Volume: 286.5
Hydrophobic surface: 471.745	Hydrophilic surface: 96.188

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.