MMsINC Database Search


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MMsINC code: MMs01001623

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1N(CC(=O)Nc2nc(ccc2)C)C(=Cc2c1cccc2)C

InChI:

InChI=1/C18H17N3O2/c1-12-6-5-9-16(19-12)20-17(22)11-21-13(2)10-14-7-3-4-8-15(14)18(21)23/h3-10H,11H2,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2084 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.48909	SlogP: 2.84532	Reactive groups: 0

Topological Properties
Globularity: 0.119128	Sterimol/B1: 2.24539	Sterimol/B2: 2.80467	Sterimol/B3: 5.41664
Sterimol/B4: 7.57875	Sterimol/L: 16.1433

Surface and Volume Properties
Accessible surface: 558.336	Positive charged surface: 336.409	Negative charged surface: 221.927	Volume: 296
Hydrophobic surface: 475.285	Hydrophilic surface: 83.051

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.