MMsINC Database Search


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MMsINC code: MMs03670772

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂

SMILES:

Clc1cc(C(=O)N\N=C\c2cc(ccc2)C)c(O)cc1

InChI:

InChI=1/C15H13ClN2O2/c1-10-3-2-4-11(7-10)9-17-18-15(20)13-8-12(16)5-6-14(13)19/h2-9,19H,1H3,(H,18,20)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4576 kcal/mol

Physical Properties
Molecular Weight: 288.734 g/mol	logS: -4.38441	SlogP: 3.11792	Reactive groups: 0

Topological Properties
Globularity: 0.00336438	Sterimol/B1: 2.0773	Sterimol/B2: 2.5034	Sterimol/B3: 4.15981
Sterimol/B4: 5.7401	Sterimol/L: 17.0715

Surface and Volume Properties
Accessible surface: 529.589	Positive charged surface: 272.646	Negative charged surface: 256.943	Volume: 264.625
Hydrophobic surface: 418.116	Hydrophilic surface: 111.473

Pharmacophoric Properties
Hydrogen bond donors: 2	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.