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MMsINC code: MMs00830170

Type: Neutral
Formula: C₁₂H₁₃N₃O₃

SMILES:

OC(=O)C(NC(=O)N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H13N3O3/c13-12(18)15-10(11(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,16,17)(H3,13,15,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9412 kcal/mol

Physical Properties
Molecular Weight: 247.254 g/mol	logS: -1.82543	SlogP: 0.83187	Reactive groups: 0

Topological Properties
Globularity: 0.15881	Sterimol/B1: 2.14376	Sterimol/B2: 3.71788	Sterimol/B3: 4.92154
Sterimol/B4: 6.00859	Sterimol/L: 12.5743

Surface and Volume Properties
Accessible surface: 443.724	Positive charged surface: 262.859	Negative charged surface: 178.068	Volume: 225.25
Hydrophobic surface: 210.674	Hydrophilic surface: 233.05

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	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

MMs00830171
CHEMDIV-ZINC00057246