MMsINC Database Search


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MMsINC code: MMs01084342

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

Oc1c(cccc1\C=N\c1cc2[nH]c(nc2cc1)C)CC=C

InChI:

InChI=1/C18H17N3O/c1-3-5-13-6-4-7-14(18(13)22)11-19-15-8-9-16-17(10-15)21-12(2)20-16/h3-4,6-11,22H,1,5H2,2H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0786 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.51782	SlogP: 4.05599	Reactive groups: 0

Topological Properties
Globularity: 0.0244889	Sterimol/B1: 2.53137	Sterimol/B2: 3.62989	Sterimol/B3: 3.63053
Sterimol/B4: 6.01958	Sterimol/L: 17.78

Surface and Volume Properties
Accessible surface: 570.464	Positive charged surface: 353.139	Negative charged surface: 217.325	Volume: 291.25
Hydrophobic surface: 435.687	Hydrophilic surface: 134.777

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.