MMsINC Database Search


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MMsINC code: MMs00124537

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(C(C(=O)Nc1cccnc1)C)c1ccccc1

InChI:

InChI=1/C14H14N2O2/c1-11(18-13-7-3-2-4-8-13)14(17)16-12-6-5-9-15-10-12/h2-11H,1H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6381 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.50076	SlogP: 2.4876	Reactive groups: 0

Topological Properties
Globularity: 0.0427524	Sterimol/B1: 2.23531	Sterimol/B2: 2.53233	Sterimol/B3: 4.18824
Sterimol/B4: 5.94199	Sterimol/L: 16.0723

Surface and Volume Properties
Accessible surface: 476.51	Positive charged surface: 305.244	Negative charged surface: 171.266	Volume: 236
Hydrophobic surface: 397.576	Hydrophilic surface: 78.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.