MMsINC Database Search


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MMsINC code: MMs01206996

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂

SMILES:

Clc1ccc(NC(=O)NCCC)cc1-c1oc2c(n1)cccc2

InChI:

InChI=1/C17H16ClN3O2/c1-2-9-19-17(22)20-11-7-8-13(18)12(10-11)16-21-14-5-3-4-6-15(14)23-16/h3-8,10H,2,9H2,1H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7649 kcal/mol

Physical Properties
Molecular Weight: 329.787 g/mol	logS: -6.00713	SlogP: 4.6797	Reactive groups: 0

Topological Properties
Globularity: 0.0125559	Sterimol/B1: 2.57327	Sterimol/B2: 3.08526	Sterimol/B3: 3.16732
Sterimol/B4: 8.87425	Sterimol/L: 17.5965

Surface and Volume Properties
Accessible surface: 598.369	Positive charged surface: 357.618	Negative charged surface: 240.751	Volume: 300.625
Hydrophobic surface: 477.827	Hydrophilic surface: 120.542

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