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MMsINC code: MMs02184495

Type: Neutral
Formula: C₁₇H₁₃N₅O₂

SMILES:

OC(=O)c1ccc(N\N=C(\C#N)/c2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C17H13N5O2/c1-22-15-5-3-2-4-13(15)19-16(22)14(10-18)21-20-12-8-6-11(7-9-12)17(23)24/h2-9,20H,1H3,(H,23,24)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.99 kcal/mol

Physical Properties
Molecular Weight: 319.324 g/mol	logS: -3.79801	SlogP: 2.97048	Reactive groups: 0

Topological Properties
Globularity: 0.0021479	Sterimol/B1: 2.10832	Sterimol/B2: 2.51273	Sterimol/B3: 3.38763
Sterimol/B4: 7.4638	Sterimol/L: 18.0328

Surface and Volume Properties
Accessible surface: 565.405	Positive charged surface: 317.495	Negative charged surface: 247.91	Volume: 294.375
Hydrophobic surface: 367.463	Hydrophilic surface: 197.942

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02184496
MDPI-ZINC04235592