MMsINC Database Search


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MMsINC code: MMs00076031

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O(C(=O)N(C)C)c1c2nc(ccc2ccc1)C

InChI:

InChI=1/C13H14N2O2/c1-9-7-8-10-5-4-6-11(12(10)14-9)17-13(16)15(2)3/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5005 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.3682	SlogP: 2.60362	Reactive groups: 0

Topological Properties
Globularity: 0.0981799	Sterimol/B1: 2.03545	Sterimol/B2: 3.19598	Sterimol/B3: 3.7997
Sterimol/B4: 8.92478	Sterimol/L: 12.0637

Surface and Volume Properties
Accessible surface: 460.317	Positive charged surface: 327.558	Negative charged surface: 127.716	Volume: 228.5
Hydrophobic surface: 426.479	Hydrophilic surface: 33.838

Pharmacophoric Properties
Hydrogen bond donors: 0	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.