MMsINC Database Search


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MMsINC code: MMs00757335

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1)CC(=O)Nc1ccc(cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C20H14ClN3O2/c21-15-7-3-13(4-8-15)12-18(25)23-16-9-5-14(6-10-16)20-24-19-17(26-20)2-1-11-22-19/h1-11H,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9615 kcal/mol

Physical Properties
Molecular Weight: 363.804 g/mol	logS: -7.91778	SlogP: 4.72437	Reactive groups: 0

Topological Properties
Globularity: 0.0308261	Sterimol/B1: 3.65073	Sterimol/B2: 3.93483	Sterimol/B3: 4.4831
Sterimol/B4: 5.46954	Sterimol/L: 20.4354

Surface and Volume Properties
Accessible surface: 617.392	Positive charged surface: 337.415	Negative charged surface: 279.977	Volume: 330.125
Hydrophobic surface: 517.659	Hydrophilic surface: 99.733

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.