MMsINC Database Search


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MMsINC code: MMs02690245

Type: Neutral
Formula: C₁₁H₁₃N₃O₃

SMILES:

o1c2[nH]c(cc2cc1\C=N\N(C)C)C(OC)=O

InChI:

InChI=1/C11H13N3O3/c1-14(2)12-6-8-4-7-5-9(11(15)16-3)13-10(7)17-8/h4-6,13H,1-3H3/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9099 kcal/mol

Physical Properties
Molecular Weight: 235.243 g/mol	logS: -2.59925	SlogP: 1.443	Reactive groups: 0

Topological Properties
Globularity: 0.00796939	Sterimol/B1: 2.51254	Sterimol/B2: 2.51306	Sterimol/B3: 3.45296
Sterimol/B4: 4.78564	Sterimol/L: 16.3791

Surface and Volume Properties
Accessible surface: 486.23	Positive charged surface: 359.906	Negative charged surface: 119.373	Volume: 222.875
Hydrophobic surface: 373.799	Hydrophilic surface: 112.431

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.