MMsINC Database Search


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MMsINC code: MMs03106513

Type: Neutral
Formula: C₁₉H₁₄ClN₅O

SMILES:

Clc1ccc(cc1)C1=Nc2c(nc(nc2)Nc2ccccc2)N(C)C1=O

InChI:

InChI=1/C19H14ClN5O/c1-25-17-15(11-21-19(24-17)22-14-5-3-2-4-6-14)23-16(18(25)26)12-7-9-13(20)10-8-12/h2-11H,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.752 kcal/mol

Physical Properties
Molecular Weight: 363.808 g/mol	logS: -6.02383	SlogP: 3.9708	Reactive groups: 0

Topological Properties
Globularity: 0.0153147	Sterimol/B1: 2.0103	Sterimol/B2: 2.14559	Sterimol/B3: 3.26577
Sterimol/B4: 8.14832	Sterimol/L: 19.4545

Surface and Volume Properties
Accessible surface: 598.96	Positive charged surface: 356.273	Negative charged surface: 242.686	Volume: 326.25
Hydrophobic surface: 512.933	Hydrophilic surface: 86.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.