MMsINC Database Search


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MMsINC code: MMs00862826

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₃

SMILES:

Clc1ccc(cc1NC(=O)COc1ccccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C20H14ClN3O3/c21-15-9-8-13(20-24-19-17(27-20)7-4-10-22-19)11-16(15)23-18(25)12-26-14-5-2-1-3-6-14/h1-11H,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.405 kcal/mol

Physical Properties
Molecular Weight: 379.803 g/mol	logS: -7.93313	SlogP: 4.5607	Reactive groups: 0

Topological Properties
Globularity: 0.0098557	Sterimol/B1: 2.71361	Sterimol/B2: 2.75674	Sterimol/B3: 4.29871
Sterimol/B4: 8.58576	Sterimol/L: 19.351

Surface and Volume Properties
Accessible surface: 635.688	Positive charged surface: 346.959	Negative charged surface: 288.729	Volume: 334.875
Hydrophobic surface: 528.295	Hydrophilic surface: 107.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.