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MMsINC code: MMs03808907

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

O=C(N)/C(=C(\O)/N)/Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H13N3O2/c13-11(16)9(12(14)17)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,15-16H,5,13H2,(H2,14,17)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.662 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -1.92518	SlogP: 0.92397	Reactive groups: 1

Topological Properties
Globularity: 0.138659	Sterimol/B1: 2.86742	Sterimol/B2: 3.29762	Sterimol/B3: 3.41811
Sterimol/B4: 5.85636	Sterimol/L: 12.2168

Surface and Volume Properties
Accessible surface: 425.876	Positive charged surface: 274.872	Negative charged surface: 148.21	Volume: 216.375
Hydrophobic surface: 214.761	Hydrophilic surface: 211.115

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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

MMs03808909
PUBCHEM-ZINC06583675