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MMsINC code: MMs03519343

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

OC(=O)c1ccccc1C(N\C(=N/c1nc(c2c(n1)cc(cc2)C)C)\N)=C

InChI:

InChI=1/C20H19N5O2/c1-11-8-9-15-13(3)23-20(24-17(15)10-11)25-19(21)22-12(2)14-6-4-5-7-16(14)18(26)27/h4-10H,2H2,1,3H3,(H,26,27)(H3,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6797 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -6.06662	SlogP: 3.15154	Reactive groups: 1

Topological Properties
Globularity: 0.0318483	Sterimol/B1: 2.86893	Sterimol/B2: 3.88103	Sterimol/B3: 5.51665
Sterimol/B4: 5.63051	Sterimol/L: 17.1723

Surface and Volume Properties
Accessible surface: 588.738	Positive charged surface: 353.373	Negative charged surface: 230.058	Volume: 340.375
Hydrophobic surface: 380.522	Hydrophilic surface: 208.216

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03519344
PUBCHEM-ZINC06066091