MMsINC Database Search


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MMsINC code: MMs01207508

Type: Neutral
Formula: C₁₉H₁₃Cl₂N₃O

SMILES:

Clc1ccc(cc1)-c1nc(NCc2occc2)c2c(n1)cc(Cl)cc2

InChI:

InChI=1/C19H13Cl2N3O/c20-13-5-3-12(4-6-13)18-23-17-10-14(21)7-8-16(17)19(24-18)22-11-15-2-1-9-25-15/h1-10H,11H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9183 kcal/mol

Physical Properties
Molecular Weight: 370.239 g/mol	logS: -7.91585	SlogP: 6.0751	Reactive groups: 0

Topological Properties
Globularity: 0.0267295	Sterimol/B1: 3.00204	Sterimol/B2: 3.50639	Sterimol/B3: 3.97204
Sterimol/B4: 10.3258	Sterimol/L: 16.2859

Surface and Volume Properties
Accessible surface: 609.799	Positive charged surface: 246.463	Negative charged surface: 353.437	Volume: 327.375
Hydrophobic surface: 550.525	Hydrophilic surface: 59.274

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.