MMsINC Database Search


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MMsINC code: MMs03703179

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=Cc1c2c(n(CC(=O)Nc3ncccc3C)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0866 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.09831	SlogP: 3.37074	Reactive groups: 1

Topological Properties
Globularity: 0.138532	Sterimol/B1: 1.98021	Sterimol/B2: 4.94888	Sterimol/B3: 5.51368
Sterimol/B4: 6.58881	Sterimol/L: 15.0432

Surface and Volume Properties
Accessible surface: 555.128	Positive charged surface: 340.591	Negative charged surface: 209.284	Volume: 297.5
Hydrophobic surface: 458.819	Hydrophilic surface: 96.309

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.