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MMsINC code: MMs02557534

Type: Neutral
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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1103 kcal/mol

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

Topological Properties
Globularity: 0.0420352	Sterimol/B1: 2.19587	Sterimol/B2: 2.43328	Sterimol/B3: 5.01434
Sterimol/B4: 8.32568	Sterimol/L: 18.1386

Surface and Volume Properties
Accessible surface: 618.926	Positive charged surface: 347.921	Negative charged surface: 265.317	Volume: 335.25
Hydrophobic surface: 433.809	Hydrophilic surface: 185.117

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

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Ions/Tautomers related molecules

MMs02557535
OTAVA-ZINC00949528