MMsINC Database Search


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MMsINC code: MMs00812143

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O=C1NC(=CC(C)=C1C(=O)\C=C\c1cccnc1)C

InChI:

InChI=1/C15H14N2O2/c1-10-8-11(2)17-15(19)14(10)13(18)6-5-12-4-3-7-16-9-12/h3-9H,1-2H3,(H,17,19)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6262 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -2.68342	SlogP: 2.014	Reactive groups: 1

Topological Properties
Globularity: 0.00687142	Sterimol/B1: 1.969	Sterimol/B2: 2.35428	Sterimol/B3: 2.46332
Sterimol/B4: 6.7283	Sterimol/L: 15.7596

Surface and Volume Properties
Accessible surface: 480.987	Positive charged surface: 301.785	Negative charged surface: 179.203	Volume: 248
Hydrophobic surface: 387.456	Hydrophilic surface: 93.531

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.