MMsINC Database Search


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MMsINC code: MMs01567828

Type: Neutral
Formula: C₁₇H₁₈ClN₅O₄

SMILES:

Clc1cc(OC)c(NC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)cc1C

InChI:

InChI=1/C17H18ClN5O4/c1-9-5-11(12(27-4)6-10(9)18)20-13(24)7-23-8-19-15-14(23)16(25)22(3)17(26)21(15)2/h5-6,8H,7H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3038 kcal/mol

Physical Properties
Molecular Weight: 391.815 g/mol	logS: -3.6299	SlogP: 2.40042	Reactive groups: 0

Topological Properties
Globularity: 0.125121	Sterimol/B1: 2.18354	Sterimol/B2: 3.05068	Sterimol/B3: 5.89354
Sterimol/B4: 8.45713	Sterimol/L: 16.5222

Surface and Volume Properties
Accessible surface: 625.338	Positive charged surface: 446.934	Negative charged surface: 178.404	Volume: 339.375
Hydrophobic surface: 502.744	Hydrophilic surface: 122.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.