MMsINC Database Search


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MMsINC code: MMs00102879

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1c2c(nc(cc2)C)ccc1)C1CC1

InChI:

InChI=1/C14H14N2O/c1-9-5-8-11-12(15-9)3-2-4-13(11)16-14(17)10-6-7-10/h2-5,8,10H,6-7H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5319 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.79776	SlogP: 2.89172	Reactive groups: 0

Topological Properties
Globularity: 0.027113	Sterimol/B1: 2.6024	Sterimol/B2: 2.9387	Sterimol/B3: 3.10492
Sterimol/B4: 6.40299	Sterimol/L: 14.4234

Surface and Volume Properties
Accessible surface: 462.221	Positive charged surface: 278.375	Negative charged surface: 178.255	Volume: 228.375
Hydrophobic surface: 370.27	Hydrophilic surface: 91.951

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.