MMsINC Database Search


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MMsINC code: MMs02357031

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O=C1NC(=O)NC=C1CCc1ccccc1

InChI:

InChI=1/C12H12N2O2/c15-11-10(8-13-12(16)14-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.01442 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.44738	SlogP: 1.34247	Reactive groups: 0

Topological Properties
Globularity: 0.0285224	Sterimol/B1: 2.60828	Sterimol/B2: 2.9065	Sterimol/B3: 3.61625
Sterimol/B4: 3.99918	Sterimol/L: 14.6054

Surface and Volume Properties
Accessible surface: 423.4	Positive charged surface: 237.081	Negative charged surface: 186.319	Volume: 205.75
Hydrophobic surface: 272.998	Hydrophilic surface: 150.402

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.