MMsINC Database Search


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MMsINC code: MMs00259928

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(C(=O)C)CCNc1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-13(22)23-12-11-19-18-15-9-5-6-10-16(15)20-17(21-18)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3723 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -5.34333	SlogP: 3.2718	Reactive groups: 0

Topological Properties
Globularity: 0.0405895	Sterimol/B1: 2.36623	Sterimol/B2: 4.47429	Sterimol/B3: 4.63229
Sterimol/B4: 8.27996	Sterimol/L: 16.6579

Surface and Volume Properties
Accessible surface: 584.577	Positive charged surface: 348.253	Negative charged surface: 225.735	Volume: 300.375
Hydrophobic surface: 498.138	Hydrophilic surface: 86.439

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.