MMsINC Database Search


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MMsINC code: MMs01749833

Type: Neutral
Formula: C₁₉H₁₇ClN₄

SMILES:

Clc1cc(ccc1)-c1nc2nc3c(nc2n1C(CC)C)cccc3

InChI:

InChI=1/C19H17ClN4/c1-3-12(2)24-18(13-7-6-8-14(20)11-13)23-17-19(24)22-16-10-5-4-9-15(16)21-17/h4-12H,3H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8992 kcal/mol

Physical Properties
Molecular Weight: 336.826 g/mol	logS: -7.74805	SlogP: 5.3664	Reactive groups: 0

Topological Properties
Globularity: 0.0648687	Sterimol/B1: 2.07687	Sterimol/B2: 2.36187	Sterimol/B3: 4.85204
Sterimol/B4: 9.41647	Sterimol/L: 16.0369

Surface and Volume Properties
Accessible surface: 576.496	Positive charged surface: 304.825	Negative charged surface: 271.671	Volume: 318.625
Hydrophobic surface: 474.851	Hydrophilic surface: 101.645

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.