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MMsINC code: MMs02557533

Type: Tautomer
Formula: C₂₀H₁₇N₅O₂

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)N\N=C/c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C20H17N5O2/c1-13(25-12-22-18-9-5-3-7-16(18)20(25)27)19(26)24-23-11-14-10-21-17-8-4-2-6-15(14)17/h2-13,21H,1H3,(H,24,26)/b23-11-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.941 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -4.77856	SlogP: 2.8223	Reactive groups: 0

Topological Properties
Globularity: 0.0495524	Sterimol/B1: 2.3744	Sterimol/B2: 2.9229	Sterimol/B3: 5.01311
Sterimol/B4: 6.05724	Sterimol/L: 20.0597

Surface and Volume Properties
Accessible surface: 602.88	Positive charged surface: 331.568	Negative charged surface: 265.742	Volume: 335.625
Hydrophobic surface: 412.673	Hydrophilic surface: 190.207

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

search links for this molecule:

Parent related molecule:

MMs02557532
OTAVA-ZINC00949526