MMsINC Database Search


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MMsINC code: MMs00353820

Type: Neutral
Formula: C₁₉H₁₂ClN₅

SMILES:

Clc1ccccc1\C=C(/C#N)\c1nn(c(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C19H12ClN5/c20-17-9-5-4-6-13(17)10-14(11-21)18-16(12-22)19(23)25(24-18)15-7-2-1-3-8-15/h1-10H,23H2/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.379 kcal/mol

Physical Properties
Molecular Weight: 345.793 g/mol	logS: -5.44331	SlogP: 4.04377	Reactive groups: 0

Topological Properties
Globularity: 0.253426	Sterimol/B1: 3.58198	Sterimol/B2: 4.41704	Sterimol/B3: 4.9314
Sterimol/B4: 7.46019	Sterimol/L: 13.1098

Surface and Volume Properties
Accessible surface: 576.298	Positive charged surface: 254.098	Negative charged surface: 322.2	Volume: 319.25
Hydrophobic surface: 393.384	Hydrophilic surface: 182.914

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: 1

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Ions/Tautomers related molecules: no related molecules available.