MMsINC Database Search


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MMsINC code: MMs00838977

Type: Neutral
Formula: C₁₈H₁₃N₃O

SMILES:

o1cccc1C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C18H13N3O/c1-2-7-13-12(6-1)17-20-14-8-3-4-9-15(14)21(17)18(19-13)16-10-5-11-22-16/h1-11,18-19H/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5748 kcal/mol

Physical Properties
Molecular Weight: 287.322 g/mol	logS: -5.72975	SlogP: 4.3642	Reactive groups: 0

Topological Properties
Globularity: 0.142801	Sterimol/B1: 2.68465	Sterimol/B2: 3.37808	Sterimol/B3: 4.32944
Sterimol/B4: 8.34079	Sterimol/L: 13.691

Surface and Volume Properties
Accessible surface: 506.636	Positive charged surface: 272.075	Negative charged surface: 234.561	Volume: 273.875
Hydrophobic surface: 459.338	Hydrophilic surface: 47.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.