MMsINC Database Search


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MMsINC code: MMs01429534

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O=C1NCCN(C1)C(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C15H14N2O2/c18-14-10-17(8-7-16-14)15(19)13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9H,7-8,10H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6319 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.62431	SlogP: 1.4118	Reactive groups: 0

Topological Properties
Globularity: 0.0780759	Sterimol/B1: 3.20486	Sterimol/B2: 3.475	Sterimol/B3: 3.64416
Sterimol/B4: 5.02021	Sterimol/L: 14.2462

Surface and Volume Properties
Accessible surface: 466.161	Positive charged surface: 276.954	Negative charged surface: 179.241	Volume: 240.5
Hydrophobic surface: 353.061	Hydrophilic surface: 113.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.