MMsINC Database Search


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MMsINC code: MMs03330623

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

Oc1ccccc1/C(=N/NC(=O)c1ncccc1)/CC

InChI:

InChI=1/C15H15N3O2/c1-2-12(11-7-3-4-9-14(11)19)17-18-15(20)13-8-5-6-10-16-13/h3-10,19H,2H2,1H3,(H,18,20)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2281 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.57891	SlogP: 2.3313	Reactive groups: 0

Topological Properties
Globularity: 0.0979122	Sterimol/B1: 2.23972	Sterimol/B2: 2.80112	Sterimol/B3: 5.00867
Sterimol/B4: 7.99275	Sterimol/L: 13.8479

Surface and Volume Properties
Accessible surface: 522.038	Positive charged surface: 319.212	Negative charged surface: 202.825	Volume: 263
Hydrophobic surface: 395.698	Hydrophilic surface: 126.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.