MMsINC Database Search


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MMsINC code: MMs00060880

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(Nc1c2c(nc(cc2)C)ccc1C)C1CC1

InChI:

InChI=1/C15H16N2O/c1-9-3-8-13-12(7-4-10(2)16-13)14(9)17-15(18)11-5-6-11/h3-4,7-8,11H,5-6H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5705 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -2.95823	SlogP: 3.20014	Reactive groups: 0

Topological Properties
Globularity: 0.0492855	Sterimol/B1: 2.62408	Sterimol/B2: 2.83421	Sterimol/B3: 3.719
Sterimol/B4: 6.73892	Sterimol/L: 14.2169

Surface and Volume Properties
Accessible surface: 475.248	Positive charged surface: 288.828	Negative charged surface: 182.417	Volume: 246.625
Hydrophobic surface: 382.655	Hydrophilic surface: 92.593

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.