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MMsINC code: MMs03520046

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

OC(=O)C1N(N=O)C(c2[nH]c3c(c2C1)cccc3)C

InChI:

InChI=1/C13H13N3O3/c1-7-12-9(6-11(13(17)18)16(7)15-19)8-4-2-3-5-10(8)14-12/h2-5,7,11,14H,6H2,1H3,(H,17,18)/t7-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0572 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -2.50847	SlogP: 2.31707	Reactive groups: 0

Topological Properties
Globularity: 0.0838174	Sterimol/B1: 2.27327	Sterimol/B2: 2.29769	Sterimol/B3: 4.876
Sterimol/B4: 6.69098	Sterimol/L: 12.7729

Surface and Volume Properties
Accessible surface: 450.836	Positive charged surface: 243.979	Negative charged surface: 201.32	Volume: 230.5
Hydrophobic surface: 319.199	Hydrophilic surface: 131.637

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03520047
PUBCHEM-ZINC06067127