MMsINC Database Search


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MMsINC code: MMs02142476

Type: Neutral
Formula: C₁₉H₁₂ClN₅

SMILES:

Clc1cc2c([nH]cc2-c2nnnn2-c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C19H12ClN5/c20-14-6-8-18-16(10-14)17(11-21-18)19-22-23-24-25(19)15-7-5-12-3-1-2-4-13(12)9-15/h1-11,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8542 kcal/mol

Physical Properties
Molecular Weight: 345.793 g/mol	logS: -6.64106	SlogP: 4.6172	Reactive groups: 0

Topological Properties
Globularity: 0.0620812	Sterimol/B1: 2.75287	Sterimol/B2: 3.57273	Sterimol/B3: 3.89297
Sterimol/B4: 7.36694	Sterimol/L: 16.6962

Surface and Volume Properties
Accessible surface: 558.03	Positive charged surface: 222.444	Negative charged surface: 288.714	Volume: 310.25
Hydrophobic surface: 480.181	Hydrophilic surface: 77.849

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.