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MMsINC code: MMs03239140

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)Cn1c2c(nc1C)cccc2

InChI:

InChI=1/C19H17N5O/c1-13-22-17-8-4-5-9-18(17)24(13)12-19(25)23-21-11-14-10-20-16-7-3-2-6-15(14)16/h2-11,20H,12H2,1H3,(H,23,25)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7945 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -4.16049	SlogP: 3.24272	Reactive groups: 0

Topological Properties
Globularity: 0.109364	Sterimol/B1: 2.17417	Sterimol/B2: 2.40284	Sterimol/B3: 6.71525
Sterimol/B4: 7.02261	Sterimol/L: 16.524

Surface and Volume Properties
Accessible surface: 606.218	Positive charged surface: 350.486	Negative charged surface: 250.634	Volume: 319.625
Hydrophobic surface: 465.118	Hydrophilic surface: 141.1

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.