MMsINC Database Search


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MMsINC code: MMs02151433

Type: Neutral
Formula: C₁₉H₁₇Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1Oc1c(nc(nc1NCc1ccccc1)C)C

InChI:

InChI=1/C19H17Cl2N3O/c1-12-18(25-17-9-8-15(20)10-16(17)21)19(24-13(2)23-12)22-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8617 kcal/mol

Physical Properties
Molecular Weight: 374.271 g/mol	logS: -5.72033	SlogP: 6.07104	Reactive groups: 0

Topological Properties
Globularity: 0.166616	Sterimol/B1: 3.52596	Sterimol/B2: 5.43902	Sterimol/B3: 6.21977
Sterimol/B4: 7.63142	Sterimol/L: 14.4445

Surface and Volume Properties
Accessible surface: 629.259	Positive charged surface: 318.351	Negative charged surface: 310.908	Volume: 341.125
Hydrophobic surface: 593.436	Hydrophilic surface: 35.823

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.