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MMsINC code: MMs00830172

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.7681 kcal/mol

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

Topological Properties
Globularity: 0.173493	Sterimol/B1: 3.03915	Sterimol/B2: 3.5569	Sterimol/B3: 4.56651
Sterimol/B4: 5.70275	Sterimol/L: 12.3229

Surface and Volume Properties
Accessible surface: 453.623	Positive charged surface: 268.591	Negative charged surface: 181.139	Volume: 225.375
Hydrophobic surface: 215.34	Hydrophilic surface: 238.283

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

MMs00830173
CHEMDIV-ZINC00057247