MMsINC Database Search


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MMsINC code: MMs02815274

Type: Neutral
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1c2n(CCc3ccncc3)c(nc2ccc1)-c1ncccc1

InChI:

InChI=1/C19H15ClN4/c20-15-4-3-6-16-18(15)24(13-9-14-7-11-21-12-8-14)19(23-16)17-5-1-2-10-22-17/h1-8,10-12H,9,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0347 kcal/mol

Physical Properties
Molecular Weight: 334.81 g/mol	logS: -4.40043	SlogP: 4.65577	Reactive groups: 0

Topological Properties
Globularity: 0.0281265	Sterimol/B1: 2.49027	Sterimol/B2: 2.72948	Sterimol/B3: 2.79615
Sterimol/B4: 10.4623	Sterimol/L: 14.3322

Surface and Volume Properties
Accessible surface: 544.061	Positive charged surface: 327.356	Negative charged surface: 216.705	Volume: 314.25
Hydrophobic surface: 500.844	Hydrophilic surface: 43.217

Pharmacophoric Properties
Hydrogen bond donors: 0	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.