MMsINC Database Search


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MMsINC code: MMs00593159

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O=C1NC(=O)NC(C)=C1Cc1ccccc1

InChI:

InChI=1/C12H12N2O2/c1-8-10(11(15)14-12(16)13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.71369 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.55817	SlogP: 1.34247	Reactive groups: 0

Topological Properties
Globularity: 0.156255	Sterimol/B1: 2.13858	Sterimol/B2: 3.53906	Sterimol/B3: 3.60862
Sterimol/B4: 6.43543	Sterimol/L: 12.0045

Surface and Volume Properties
Accessible surface: 401.476	Positive charged surface: 229.281	Negative charged surface: 172.195	Volume: 204.375
Hydrophobic surface: 261.292	Hydrophilic surface: 140.184

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.