MMsINC Database Search


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MMsINC code: MMs01250172

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C(NC(NC(=O)C=C)c1ccccc1)C=C

InChI:

InChI=1/C13H14N2O2/c1-3-11(16)14-13(15-12(17)4-2)10-8-6-5-7-9-10/h3-9,13H,1-2H2,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.46162 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.57677	SlogP: 1.3851	Reactive groups: 0

Topological Properties
Globularity: 0.0746467	Sterimol/B1: 2.36649	Sterimol/B2: 2.92049	Sterimol/B3: 3.01723
Sterimol/B4: 10.0411	Sterimol/L: 11.9105

Surface and Volume Properties
Accessible surface: 475.437	Positive charged surface: 244.504	Negative charged surface: 230.933	Volume: 232.5
Hydrophobic surface: 322.983	Hydrophilic surface: 152.454

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.