MMsINC Database Search


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MMsINC code: MMs00499497

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O(Cc1nnn(c1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H15N3O/c1-3-7-14(8-4-1)11-19-12-15(17-18-19)13-20-16-9-5-2-6-10-16/h1-10,12H,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0945 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -2.97429	SlogP: 3.4382	Reactive groups: 0

Topological Properties
Globularity: 0.0524824	Sterimol/B1: 2.19988	Sterimol/B2: 3.33606	Sterimol/B3: 4.48267
Sterimol/B4: 5.17644	Sterimol/L: 17.1895

Surface and Volume Properties
Accessible surface: 524.686	Positive charged surface: 294.136	Negative charged surface: 230.549	Volume: 265.375
Hydrophobic surface: 452.796	Hydrophilic surface: 71.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.