MMsINC Database Search


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MMsINC code: MMs00636401

Type: Neutral
Formula: C₁₇H₁₇ClN₄O₃

SMILES:

Clc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C17H17ClN4O3/c1-4-10-5-7-11(8-6-10)12(23)9-22-13-14(19-16(22)18)20(2)17(25)21(3)15(13)24/h5-8H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5885 kcal/mol

Physical Properties
Molecular Weight: 360.801 g/mol	logS: -5.11275	SlogP: 2.88997	Reactive groups: 0

Topological Properties
Globularity: 0.0494277	Sterimol/B1: 3.47492	Sterimol/B2: 3.89166	Sterimol/B3: 5.36634
Sterimol/B4: 5.58417	Sterimol/L: 18.0479

Surface and Volume Properties
Accessible surface: 594.228	Positive charged surface: 363.587	Negative charged surface: 230.641	Volume: 318.5
Hydrophobic surface: 453.003	Hydrophilic surface: 141.225

Pharmacophoric Properties
Hydrogen bond donors: 0	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.