MMsINC Database Search


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MMsINC code: MMs00552715

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)=126.654 kcal/mol

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

Topological Properties
Globularity: 0.0276222	Sterimol/B1: 2.74241	Sterimol/B2: 2.90915	Sterimol/B3: 3.88799
Sterimol/B4: 8.36144	Sterimol/L: 16.8608

Surface and Volume Properties
Accessible surface: 581.888	Positive charged surface: 264.015	Negative charged surface: 317.873	Volume: 319.75
Hydrophobic surface: 421.982	Hydrophilic surface: 159.906

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.