MMsINC Database Search


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MMsINC code: MMs01573218

Type: Neutral
Formula: C₁₂H₁₁N₃O₃

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N(C)c1ccccc1

InChI:

InChI=1/C12H11N3O3/c1-14(10-5-3-2-4-6-10)13-9-11-7-8-12(18-11)15(16)17/h2-9H,1H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.817 kcal/mol

Physical Properties
Molecular Weight: 245.238 g/mol	logS: -3.93555	SlogP: 2.6581	Reactive groups: 0

Topological Properties
Globularity: 0.00618733	Sterimol/B1: 1.969	Sterimol/B2: 2.0987	Sterimol/B3: 2.47828
Sterimol/B4: 7.38409	Sterimol/L: 14.9773

Surface and Volume Properties
Accessible surface: 469.37	Positive charged surface: 246.357	Negative charged surface: 223.013	Volume: 224.25
Hydrophobic surface: 337.68	Hydrophilic surface: 131.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.