MMsINC Database Search


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MMsINC code: MMs02929061

Type: Neutral
Formula: C₁₆H₁₉ClN₄O₂

SMILES:

Clc1ccccc1C(=O)Nc1cn(nc1C(=O)NCCC)CC

InChI:

InChI=1/C16H19ClN4O2/c1-3-9-18-16(23)14-13(10-21(4-2)20-14)19-15(22)11-7-5-6-8-12(11)17/h5-8,10H,3-4,9H2,1-2H3,(H,18,23)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.081 kcal/mol

Physical Properties
Molecular Weight: 334.807 g/mol	logS: -3.57445	SlogP: 3.2149	Reactive groups: 0

Topological Properties
Globularity: 0.0185595	Sterimol/B1: 2.2462	Sterimol/B2: 2.92399	Sterimol/B3: 3.09815
Sterimol/B4: 10.3773	Sterimol/L: 17.0889

Surface and Volume Properties
Accessible surface: 602.172	Positive charged surface: 376.5	Negative charged surface: 225.672	Volume: 312.625
Hydrophobic surface: 463.362	Hydrophilic surface: 138.81

Pharmacophoric Properties
Hydrogen bond donors: 2	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.