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MMsINC code: MMs03504567

Type: Ionized
Formula: C₁₃H₁₂N₃O₃-

SMILES:

O=C([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)/p-1/t7-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9629 kcal/mol

Physical Properties
Molecular Weight: 258.257 g/mol	logS: -2.76892	SlogP: 0.98237	Reactive groups: 0

Topological Properties
Globularity: 0.0738357	Sterimol/B1: 2.33301	Sterimol/B2: 2.37504	Sterimol/B3: 4.24077
Sterimol/B4: 6.6074	Sterimol/L: 12.7792

Surface and Volume Properties
Accessible surface: 443.889	Positive charged surface: 208.767	Negative charged surface: 229.159	Volume: 232.125
Hydrophobic surface: 320.66	Hydrophilic surface: 123.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03504566
PUBCHEM-ZINC06031910