MMsINC Database Search


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MMsINC code: MMs02346879

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H15N3O/c22-18-17(14-6-2-4-8-16(14)21-18)19-10-9-12-11-20-15-7-3-1-5-13(12)15/h1-8,11,20H,9-10H2,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4431 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -4.25476	SlogP: 3.15177	Reactive groups: 0

Topological Properties
Globularity: 0.0230763	Sterimol/B1: 2.31618	Sterimol/B2: 2.50643	Sterimol/B3: 3.50215
Sterimol/B4: 7.03876	Sterimol/L: 16.6859

Surface and Volume Properties
Accessible surface: 529.962	Positive charged surface: 321.789	Negative charged surface: 203.454	Volume: 281.25
Hydrophobic surface: 408.529	Hydrophilic surface: 121.433

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.