MMsINC Database Search


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MMsINC code: MMs01570489

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

o1c2c(nc1N\N=C\c1ccccc1OCC)cccc2

InChI:

InChI=1/C16H15N3O2/c1-2-20-14-9-5-3-7-12(14)11-17-19-16-18-13-8-4-6-10-15(13)21-16/h3-11H,2H2,1H3,(H,18,19)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.006 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -4.61625	SlogP: 3.6725	Reactive groups: 0

Topological Properties
Globularity: 0.00590013	Sterimol/B1: 2.37663	Sterimol/B2: 2.37754	Sterimol/B3: 2.57491
Sterimol/B4: 7.32761	Sterimol/L: 16.5001

Surface and Volume Properties
Accessible surface: 515.905	Positive charged surface: 333.489	Negative charged surface: 182.416	Volume: 274.375
Hydrophobic surface: 406.733	Hydrophilic surface: 109.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.