MMsINC Database Search


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MMsINC code: MMs01996121

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O(CCN1c2c(cccc2)\C(=N/O)\C1=O)c1ccccc1C

InChI:

InChI=1/C17H16N2O3/c1-12-6-2-5-9-15(12)22-11-10-19-14-8-4-3-7-13(14)16(18-21)17(19)20/h2-9,21H,10-11H2,1H3/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.074 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.75514	SlogP: 2.59892	Reactive groups: 0

Topological Properties
Globularity: 0.133732	Sterimol/B1: 3.67956	Sterimol/B2: 4.14075	Sterimol/B3: 4.22221
Sterimol/B4: 6.66058	Sterimol/L: 14.1671

Surface and Volume Properties
Accessible surface: 528.923	Positive charged surface: 322.316	Negative charged surface: 206.607	Volume: 284.5
Hydrophobic surface: 427.101	Hydrophilic surface: 101.822

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.