MMsINC Database Search


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MMsINC code: MMs00907400

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C(NCC=C)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C18H15N3O/c1-2-9-20-18(22)15-11-17(13-6-5-10-19-12-13)21-16-8-4-3-7-14(15)16/h2-8,10-12H,1,9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8287 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -3.75282	SlogP: 3.2126	Reactive groups: 0

Topological Properties
Globularity: 0.014283	Sterimol/B1: 2.31469	Sterimol/B2: 3.17831	Sterimol/B3: 4.37329
Sterimol/B4: 9.03001	Sterimol/L: 14.5512

Surface and Volume Properties
Accessible surface: 539.236	Positive charged surface: 324.63	Negative charged surface: 204.839	Volume: 287.375
Hydrophobic surface: 407.394	Hydrophilic surface: 131.842

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.