MMsINC Database Search


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MMsINC code: MMs02506755

Type: Neutral
Formula: C₁₇H₁₇N₅O₃

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)/C(/NC1CC(OC)=O)=N\C#N

InChI:

InChI=1/C17H17N5O3/c1-25-15(23)8-14-16(24)22(17(21-14)20-10-18)7-6-11-9-19-13-5-3-2-4-12(11)13/h2-5,9,14,19H,6-8H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.86 kcal/mol

Physical Properties
Molecular Weight: 339.355 g/mol	logS: -2.97195	SlogP: 0.910954	Reactive groups: 1

Topological Properties
Globularity: 0.0394245	Sterimol/B1: 2.29657	Sterimol/B2: 3.7359	Sterimol/B3: 4.43705
Sterimol/B4: 7.63988	Sterimol/L: 17.7815

Surface and Volume Properties
Accessible surface: 600.888	Positive charged surface: 385.463	Negative charged surface: 210.847	Volume: 315.125
Hydrophobic surface: 374.893	Hydrophilic surface: 225.995

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.