MMsINC Database Search


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MMsINC code: MMs03118169

Type: Neutral
Formula: C₁₉H₁₉Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)-c1nc2n(C=CC=C2)c1NC1CCCCC1

InChI:

InChI=1/C19H19Cl2N3/c20-15-10-9-13(12-16(15)21)18-19(22-14-6-2-1-3-7-14)24-11-5-4-8-17(24)23-18/h4-5,8-12,14,22H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.739 kcal/mol

Physical Properties
Molecular Weight: 360.288 g/mol	logS: -6.05834	SlogP: 6.099	Reactive groups: 0

Topological Properties
Globularity: 0.073471	Sterimol/B1: 2.47314	Sterimol/B2: 2.80375	Sterimol/B3: 3.86542
Sterimol/B4: 9.80988	Sterimol/L: 15.2547

Surface and Volume Properties
Accessible surface: 578.922	Positive charged surface: 296.856	Negative charged surface: 282.066	Volume: 330.625
Hydrophobic surface: 563.467	Hydrophilic surface: 15.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.