MMsINC Database Search


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MMsINC code: MMs02636107

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O1c2cc(ccc2OC1)\C=N\c1nc2c(n1C)cccc2

InChI:

InChI=1/C16H13N3O2/c1-19-13-5-3-2-4-12(13)18-16(19)17-9-11-6-7-14-15(8-11)21-10-20-14/h2-9H,10H2,1H3/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1524 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.18017	SlogP: 3.4118	Reactive groups: 0

Topological Properties
Globularity: 0.00569051	Sterimol/B1: 1.969	Sterimol/B2: 2.2925	Sterimol/B3: 2.73634
Sterimol/B4: 7.0582	Sterimol/L: 17.6057

Surface and Volume Properties
Accessible surface: 512.918	Positive charged surface: 339.76	Negative charged surface: 173.158	Volume: 265
Hydrophobic surface: 410.117	Hydrophilic surface: 102.801

Pharmacophoric Properties
Hydrogen bond donors: 0	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.