MMsINC Database Search


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MMsINC code: MMs00898717

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(CC)c1ccccc1C(=O)NCc1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C18H19N3O2/c1-3-23-16-9-5-4-8-15(16)18(22)19-11-14-12-21-10-6-7-13(2)17(21)20-14/h4-10,12H,3,11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2532 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.07721	SlogP: 3.3658	Reactive groups: 0

Topological Properties
Globularity: 0.0712288	Sterimol/B1: 2.08488	Sterimol/B2: 3.9667	Sterimol/B3: 4.80166
Sterimol/B4: 7.73582	Sterimol/L: 17.5371

Surface and Volume Properties
Accessible surface: 593.974	Positive charged surface: 376.236	Negative charged surface: 217.739	Volume: 306.25
Hydrophobic surface: 500.385	Hydrophilic surface: 93.589

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.