MMsINC Database Search


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MMsINC code: MMs03775396

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

Oc1cc(O)cc(C)c1-c1[nH]ncc1-c1ncccc1

InChI:

InChI=1/C15H13N3O2/c1-9-6-10(19)7-13(20)14(9)15-11(8-17-18-15)12-4-2-3-5-16-12/h2-8,19-20H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9058 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -3.10316	SlogP: 2.85832	Reactive groups: 0

Topological Properties
Globularity: 0.274778	Sterimol/B1: 2.32291	Sterimol/B2: 4.31454	Sterimol/B3: 6.2331
Sterimol/B4: 6.63946	Sterimol/L: 12.4522

Surface and Volume Properties
Accessible surface: 466.99	Positive charged surface: 304.578	Negative charged surface: 162.412	Volume: 252.75
Hydrophobic surface: 321.125	Hydrophilic surface: 145.865

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.