MMsINC Database Search


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MMsINC code: MMs00055306

Type: Neutral
Formula: C₁₅H₁₃Cl₂N₅O

SMILES:

Clc1c2c(ncc1NC(=O)Nc1ccccc1Cl)n(nc2C)C

InChI:

InChI=1/C15H13Cl2N5O/c1-8-12-13(17)11(7-18-14(12)22(2)21-8)20-15(23)19-10-6-4-3-5-9(10)16/h3-7H,1-2H3,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9079 kcal/mol

Physical Properties
Molecular Weight: 350.209 g/mol	logS: -5.18967	SlogP: 4.58672	Reactive groups: 0

Topological Properties
Globularity: 0.0328219	Sterimol/B1: 2.59067	Sterimol/B2: 2.73458	Sterimol/B3: 4.52992
Sterimol/B4: 7.07529	Sterimol/L: 16.2897

Surface and Volume Properties
Accessible surface: 567.706	Positive charged surface: 320.899	Negative charged surface: 241.031	Volume: 296.625
Hydrophobic surface: 494.472	Hydrophilic surface: 73.234

Pharmacophoric Properties
Hydrogen bond donors: 2	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.