MMsINC Database Search


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MMsINC code: MMs02281622

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)/C(/NCC1)=N/C(=O)NC(=O)C

InChI:

InChI=1/C17H19N5O3/c1-11(23)20-17(25)21-16-18-8-6-15(24)22(16)9-7-12-10-19-14-5-3-2-4-13(12)14/h2-5,10,19H,6-9H2,1H3,(H2,18,20,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.29908 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -2.75365	SlogP: 1.14437	Reactive groups: 0

Topological Properties
Globularity: 0.0338772	Sterimol/B1: 2.22044	Sterimol/B2: 2.75621	Sterimol/B3: 2.89895
Sterimol/B4: 11.0096	Sterimol/L: 14.3844

Surface and Volume Properties
Accessible surface: 571.227	Positive charged surface: 369.524	Negative charged surface: 197.256	Volume: 316.625
Hydrophobic surface: 388.44	Hydrophilic surface: 182.787

Pharmacophoric Properties
Hydrogen bond donors: 3	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.