MMsINC Database Search


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MMsINC code: MMs02673883

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(Nc1cc(C)c(cc1)C)NCc1cccnc1

InChI:

InChI=1/C15H17N3O/c1-11-5-6-14(8-12(11)2)18-15(19)17-10-13-4-3-7-16-9-13/h3-9H,10H2,1-2H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.153 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -2.88579	SlogP: 3.28654	Reactive groups: 0

Topological Properties
Globularity: 0.0327231	Sterimol/B1: 3.11185	Sterimol/B2: 3.4178	Sterimol/B3: 3.43353
Sterimol/B4: 5.18443	Sterimol/L: 17.0614

Surface and Volume Properties
Accessible surface: 519.367	Positive charged surface: 349.099	Negative charged surface: 170.269	Volume: 259.375
Hydrophobic surface: 432.868	Hydrophilic surface: 86.499

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.