MMsINC Database Search


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MMsINC code: MMs00428469

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

o1c2c(cc1C(=O)NCc1ncccc1)cccc2OC

InChI:

InChI=1/C16H14N2O3/c1-20-13-7-4-5-11-9-14(21-15(11)13)16(19)18-10-12-6-2-3-8-17-12/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6132 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -3.84232	SlogP: 3.0328	Reactive groups: 0

Topological Properties
Globularity: 0.0389075	Sterimol/B1: 2.44645	Sterimol/B2: 3.4179	Sterimol/B3: 3.8114
Sterimol/B4: 8.18409	Sterimol/L: 15.5506

Surface and Volume Properties
Accessible surface: 540.259	Positive charged surface: 361.805	Negative charged surface: 172.237	Volume: 267.25
Hydrophobic surface: 456.003	Hydrophilic surface: 84.256

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.