MMsINC Database Search


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MMsINC code: MMs00567249

Type: Neutral
Formula: C₁₉H₁₇ClN₄O

SMILES:

Clc1ccc(cc1)C1n2c3c(nc2NC(C)=C1C(=O)NC)cccc3

InChI:

InChI=1/C19H17ClN4O/c1-11-16(18(25)21-2)17(12-7-9-13(20)10-8-12)24-15-6-4-3-5-14(15)23-19(24)22-11/h3-10,17H,1-2H3,(H,21,25)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9451 kcal/mol

Physical Properties
Molecular Weight: 352.825 g/mol	logS: -5.50871	SlogP: 3.8201	Reactive groups: 0

Topological Properties
Globularity: 0.17717	Sterimol/B1: 2.5122	Sterimol/B2: 4.16261	Sterimol/B3: 4.51891
Sterimol/B4: 10.024	Sterimol/L: 14.6656

Surface and Volume Properties
Accessible surface: 566.003	Positive charged surface: 318.484	Negative charged surface: 247.518	Volume: 324.375
Hydrophobic surface: 474.458	Hydrophilic surface: 91.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.