MMsINC Database Search


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MMsINC code: MMs02689921

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O=C1NC(=O)NC=C1c1cc(ccc1)C=C

InChI:

InChI=1/C12H10N2O2/c1-2-8-4-3-5-9(6-8)10-7-13-12(16)14-11(10)15/h2-7H,1H2,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3603 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -3.28723	SlogP: 1.5099	Reactive groups: 0

Topological Properties
Globularity: 0.0679243	Sterimol/B1: 2.7373	Sterimol/B2: 2.7601	Sterimol/B3: 3.83549
Sterimol/B4: 5.48167	Sterimol/L: 13.869

Surface and Volume Properties
Accessible surface: 414.43	Positive charged surface: 214.1	Negative charged surface: 200.33	Volume: 200.375
Hydrophobic surface: 225.349	Hydrophilic surface: 189.081

Pharmacophoric Properties
Hydrogen bond donors: 2	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.