MMsINC Database Search


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MMsINC code: MMs02815275

Type: Neutral
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1c2n(CCc3ncccc3)c(nc2ccc1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3927 kcal/mol

Physical Properties
Molecular Weight: 334.81 g/mol	logS: -4.55335	SlogP: 4.65577	Reactive groups: 0

Topological Properties
Globularity: 0.041446	Sterimol/B1: 2.37905	Sterimol/B2: 3.42247	Sterimol/B3: 3.65462
Sterimol/B4: 9.31927	Sterimol/L: 14.5846

Surface and Volume Properties
Accessible surface: 547.297	Positive charged surface: 325.365	Negative charged surface: 221.932	Volume: 315.375
Hydrophobic surface: 521.138	Hydrophilic surface: 26.159

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.