MMsINC Database Search


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MMsINC code: MMs00136374

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

o1c2c(nc1C)cc(NC(=O)NCc1ccccc1)cc2

InChI:

InChI=1/C16H15N3O2/c1-11-18-14-9-13(7-8-15(14)21-11)19-16(20)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2843 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.81839	SlogP: 3.72432	Reactive groups: 0

Topological Properties
Globularity: 0.0306771	Sterimol/B1: 2.3953	Sterimol/B2: 3.21323	Sterimol/B3: 3.62707
Sterimol/B4: 6.25561	Sterimol/L: 18.5427

Surface and Volume Properties
Accessible surface: 547.626	Positive charged surface: 335.373	Negative charged surface: 212.253	Volume: 270
Hydrophobic surface: 425.208	Hydrophilic surface: 122.418

Pharmacophoric Properties
Hydrogen bond donors: 2	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.