MMsINC Database Search


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MMsINC code: MMs00290479

Type: Neutral
Formula: C₁₅H₁₁N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)\C=C\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H11N3O2/c19-18(20)12-5-3-4-11(10-12)8-9-15-16-13-6-1-2-7-14(13)17-15/h1-10H,(H,16,17)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8072 kcal/mol

Physical Properties
Molecular Weight: 265.272 g/mol	logS: -4.67391	SlogP: 3.6415	Reactive groups: 0

Topological Properties
Globularity: 3.82381e-07	Sterimol/B1: 2.09835	Sterimol/B2: 2.1024	Sterimol/B3: 4.13449
Sterimol/B4: 4.78526	Sterimol/L: 17.1139

Surface and Volume Properties
Accessible surface: 502.71	Positive charged surface: 228.306	Negative charged surface: 274.404	Volume: 247.25
Hydrophobic surface: 376.748	Hydrophilic surface: 125.962

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00290480
ASINEX-ZINC03845343