MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02902007

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O=C1C(Cc2n(ncc2C1=O)-c1ccccc1)(C)C

InChI:

InChI=1/C15H14N2O2/c1-15(2)8-12-11(13(18)14(15)19)9-16-17(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2667 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -2.7973	SlogP: 2.20637	Reactive groups: 0

Topological Properties
Globularity: 0.126042	Sterimol/B1: 2.04392	Sterimol/B2: 3.93564	Sterimol/B3: 4.70469
Sterimol/B4: 5.94159	Sterimol/L: 12.5725

Surface and Volume Properties
Accessible surface: 453.547	Positive charged surface: 253.427	Negative charged surface: 200.119	Volume: 243.75
Hydrophobic surface: 327.196	Hydrophilic surface: 126.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.