MMsINC Database Search


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MMsINC code: MMs00597211

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1cc(C(=O)Nc2ncc(cc2)C)c(OC)cc1

InChI:

InChI=1/C14H13ClN2O2/c1-9-3-6-13(16-8-9)17-14(18)11-7-10(15)4-5-12(11)19-2/h3-8H,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.588 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.35313	SlogP: 3.30432	Reactive groups: 0

Topological Properties
Globularity: 0.00711636	Sterimol/B1: 2.34561	Sterimol/B2: 2.49843	Sterimol/B3: 4.45303
Sterimol/B4: 6.73503	Sterimol/L: 15.0032

Surface and Volume Properties
Accessible surface: 508.223	Positive charged surface: 307.464	Negative charged surface: 200.759	Volume: 253.25
Hydrophobic surface: 455.521	Hydrophilic surface: 52.702

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.