MMsINC Database Search


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MMsINC code: MMs00803037

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₂

SMILES:

Clc1cc(NC(=O)N(Cc2onc(n2)-c2ccccc2)CC)ccc1

InChI:

InChI=1/C18H17ClN4O2/c1-2-23(18(24)20-15-10-6-9-14(19)11-15)12-16-21-17(22-25-16)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1122 kcal/mol

Physical Properties
Molecular Weight: 356.813 g/mol	logS: -5.95045	SlogP: 4.7104	Reactive groups: 0

Topological Properties
Globularity: 0.0475573	Sterimol/B1: 2.19041	Sterimol/B2: 2.9908	Sterimol/B3: 3.76888
Sterimol/B4: 9.55893	Sterimol/L: 17.555

Surface and Volume Properties
Accessible surface: 612.135	Positive charged surface: 317.608	Negative charged surface: 294.527	Volume: 326.75
Hydrophobic surface: 514.617	Hydrophilic surface: 97.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.