MMsINC Database Search


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MMsINC code: MMs02700399

Type: Neutral
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1cc2c3ncnc(NC4CC4c4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C19H15ClN4/c20-12-6-7-15-14(8-12)17-18(23-15)19(22-10-21-17)24-16-9-13(16)11-4-2-1-3-5-11/h1-8,10,13,16,23H,9H2,(H,21,22,24)/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7591 kcal/mol

Physical Properties
Molecular Weight: 334.81 g/mol	logS: -5.28967	SlogP: 4.7325	Reactive groups: 0

Topological Properties
Globularity: 0.0588865	Sterimol/B1: 3.09458	Sterimol/B2: 4.4848	Sterimol/B3: 5.02674
Sterimol/B4: 5.28328	Sterimol/L: 19.0884

Surface and Volume Properties
Accessible surface: 592.036	Positive charged surface: 308.85	Negative charged surface: 277.424	Volume: 311.625
Hydrophobic surface: 472.932	Hydrophilic surface: 119.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.