MMsINC Database Search


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MMsINC code: MMs01601639

Type: Neutral
Formula: C₁₇H₁₉ClN₄O₃

SMILES:

Clc1cc2c(N=CN(CC(=O)NC(=O)NC3CCCCC3)C2=O)cc1

InChI:

InChI=1/C17H19ClN4O3/c18-11-6-7-14-13(8-11)16(24)22(10-19-14)9-15(23)21-17(25)20-12-4-2-1-3-5-12/h6-8,10,12H,1-5,9H2,(H2,20,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3209 kcal/mol

Physical Properties
Molecular Weight: 362.817 g/mol	logS: -4.58827	SlogP: 2.6141	Reactive groups: 0

Topological Properties
Globularity: 0.0424505	Sterimol/B1: 2.76991	Sterimol/B2: 4.17204	Sterimol/B3: 4.56028
Sterimol/B4: 5.2054	Sterimol/L: 18.8281

Surface and Volume Properties
Accessible surface: 607.482	Positive charged surface: 380.36	Negative charged surface: 227.122	Volume: 321.625
Hydrophobic surface: 449.541	Hydrophilic surface: 157.941

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