MMsINC Database Search


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MMsINC code: MMs01063937

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1N(C=C(NC(=O)NC(CC)C)c2c1cccc2)C

InChI:

InChI=1/C15H19N3O2/c1-4-10(2)16-15(20)17-13-9-18(3)14(19)12-8-6-5-7-11(12)13/h5-10H,4H2,1-3H3,(H2,16,17,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0888 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.75552	SlogP: 2.1683	Reactive groups: 0

Topological Properties
Globularity: 0.0699094	Sterimol/B1: 2.18967	Sterimol/B2: 4.58506	Sterimol/B3: 4.61917
Sterimol/B4: 6.12986	Sterimol/L: 13.8776

Surface and Volume Properties
Accessible surface: 513.745	Positive charged surface: 351.183	Negative charged surface: 162.562	Volume: 271.75
Hydrophobic surface: 386.514	Hydrophilic surface: 127.231

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.