MMsINC Database Search


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MMsINC code: MMs00175217

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(NCc1nc2c(n1C)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.598 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.44444	SlogP: 3.1289	Reactive groups: 0

Topological Properties
Globularity: 0.0906782	Sterimol/B1: 2.19715	Sterimol/B2: 2.33024	Sterimol/B3: 5.3701
Sterimol/B4: 6.08857	Sterimol/L: 15.9499

Surface and Volume Properties
Accessible surface: 515.152	Positive charged surface: 307.362	Negative charged surface: 207.79	Volume: 264.125
Hydrophobic surface: 443.529	Hydrophilic surface: 71.623

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.