MMsINC Database Search


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MMsINC code: MMs03347488

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

Oc1ccccc1C(=O)N=Nc1c2c(n(CC=C)c1O)cccc2

InChI:

InChI=1/C18H15N3O3/c1-2-11-21-14-9-5-3-7-12(14)16(18(21)24)19-20-17(23)13-8-4-6-10-15(13)22/h2-10,22,24H,1,11H2/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.01 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -3.87653	SlogP: 4.429	Reactive groups: 0

Topological Properties
Globularity: 0.0196878	Sterimol/B1: 2.097	Sterimol/B2: 2.41801	Sterimol/B3: 3.60197
Sterimol/B4: 9.53627	Sterimol/L: 16.0897

Surface and Volume Properties
Accessible surface: 572.689	Positive charged surface: 311.138	Negative charged surface: 256.149	Volume: 305.875
Hydrophobic surface: 410.755	Hydrophilic surface: 161.934

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.