MMsINC Database Search


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MMsINC code: MMs01930857

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C1N(C=Nc2c1cccc2)C(CC)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H17N5O2/c1-2-16(24-11-20-13-8-4-3-7-12(13)18(24)26)17(25)23-19-21-14-9-5-6-10-15(14)22-19/h3-11,16H,2H2,1H3,(H2,21,22,23,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4848 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -5.52859	SlogP: 3.0958	Reactive groups: 0

Topological Properties
Globularity: 0.0535802	Sterimol/B1: 2.30616	Sterimol/B2: 2.99686	Sterimol/B3: 4.46516
Sterimol/B4: 7.99099	Sterimol/L: 17.9248

Surface and Volume Properties
Accessible surface: 588.497	Positive charged surface: 342.976	Negative charged surface: 245.521	Volume: 322.75
Hydrophobic surface: 432.02	Hydrophilic surface: 156.477

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.