MMsINC Database Search


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MMsINC code: MMs00403205

Type: Neutral
Formula: C₁₉H₁₇ClN₄O

SMILES:

Clc1ccc(cc1)-c1n[nH]c2c1C(N(CCC)C2=O)c1ncccc1

InChI:

InChI=1/C19H17ClN4O/c1-2-11-24-18(14-5-3-4-10-21-14)15-16(22-23-17(15)19(24)25)12-6-8-13(20)9-7-12/h3-10,18H,2,11H2,1H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0964 kcal/mol

Physical Properties
Molecular Weight: 352.825 g/mol	logS: -4.45751	SlogP: 4.1758	Reactive groups: 0

Topological Properties
Globularity: 0.189084	Sterimol/B1: 2.92137	Sterimol/B2: 5.56209	Sterimol/B3: 5.66396
Sterimol/B4: 6.02324	Sterimol/L: 15.7926

Surface and Volume Properties
Accessible surface: 578.528	Positive charged surface: 326.715	Negative charged surface: 251.813	Volume: 327.375
Hydrophobic surface: 443.704	Hydrophilic surface: 134.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.