MMsINC Database Search


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MMsINC code: MMs00588838

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc(NCc2occc2)c2c(n1)cccc2

InChI:

InChI=1/C19H14ClN3O/c20-14-9-7-13(8-10-14)18-22-17-6-2-1-5-16(17)19(23-18)21-12-15-4-3-11-24-15/h1-11H,12H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6519 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -7.18156	SlogP: 5.4217	Reactive groups: 0

Topological Properties
Globularity: 0.0267419	Sterimol/B1: 2.96435	Sterimol/B2: 3.02809	Sterimol/B3: 3.48175
Sterimol/B4: 10.0983	Sterimol/L: 16.2967

Surface and Volume Properties
Accessible surface: 589.404	Positive charged surface: 265.401	Negative charged surface: 312.932	Volume: 312.5
Hydrophobic surface: 532.193	Hydrophilic surface: 57.211

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.