MMsINC Database Search


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MMsINC code: MMs02435511

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

Oc1ccc(N=Nc2ccccc2C(OC)=O)cc1C(C)C

InChI:

InChI=1/C17H18N2O3/c1-11(2)14-10-12(8-9-16(14)20)18-19-15-7-5-4-6-13(15)17(21)22-3/h4-11,20H,1-3H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6069 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.48837	SlogP: 4.7176	Reactive groups: 0

Topological Properties
Globularity: 0.0318693	Sterimol/B1: 2.38225	Sterimol/B2: 4.86646	Sterimol/B3: 4.90577
Sterimol/B4: 5.87658	Sterimol/L: 15.3163

Surface and Volume Properties
Accessible surface: 568.876	Positive charged surface: 374.158	Negative charged surface: 194.717	Volume: 292.625
Hydrophobic surface: 458.418	Hydrophilic surface: 110.458

Pharmacophoric Properties
Hydrogen bond donors: 1	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.