MMsINC Database Search


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MMsINC code: MMs00114949

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1nc2c(n1Cc1ccccc1)cccc2)C

InChI:

InChI=1/C16H15N3O/c1-12(20)17-16-18-14-9-5-6-10-15(14)19(16)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5395 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.27768	SlogP: 3.3094	Reactive groups: 0

Topological Properties
Globularity: 0.125202	Sterimol/B1: 2.54291	Sterimol/B2: 3.10041	Sterimol/B3: 3.80232
Sterimol/B4: 8.86353	Sterimol/L: 12.4553

Surface and Volume Properties
Accessible surface: 499.773	Positive charged surface: 283.829	Negative charged surface: 215.944	Volume: 263.625
Hydrophobic surface: 419.15	Hydrophilic surface: 80.623

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.