MMsINC Database Search


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MMsINC code: MMs01349159

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(NC(CCc1ccccc1)C)c1ncc(nc1)C

InChI:

InChI=1/C16H19N3O/c1-12(8-9-14-6-4-3-5-7-14)19-16(20)15-11-17-13(2)10-18-15/h3-7,10-12H,8-9H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2253 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -1.83939	SlogP: 2.53609	Reactive groups: 0

Topological Properties
Globularity: 0.0549637	Sterimol/B1: 2.91121	Sterimol/B2: 3.10238	Sterimol/B3: 3.70606
Sterimol/B4: 7.24881	Sterimol/L: 16.7293

Surface and Volume Properties
Accessible surface: 546.985	Positive charged surface: 368.654	Negative charged surface: 178.332	Volume: 279.75
Hydrophobic surface: 464.669	Hydrophilic surface: 82.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.