MMsINC Database Search


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MMsINC code: MMs02854739

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O(C(=O)NC)c1c2nc(ccc2ccc1)C

InChI:

InChI=1/C12H12N2O2/c1-8-6-7-9-4-3-5-10(11(9)14-8)16-12(15)13-2/h3-7H,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2089 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.47419	SlogP: 2.26142	Reactive groups: 0

Topological Properties
Globularity: 0.0619743	Sterimol/B1: 2.01022	Sterimol/B2: 2.50069	Sterimol/B3: 3.14889
Sterimol/B4: 8.92889	Sterimol/L: 12.3283

Surface and Volume Properties
Accessible surface: 437.218	Positive charged surface: 293.047	Negative charged surface: 139.128	Volume: 208
Hydrophobic surface: 365.312	Hydrophilic surface: 71.906

Pharmacophoric Properties
Hydrogen bond donors: 1	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.