MMsINC Database Search


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MMsINC code: MMs00501491

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

OC1(N(Cc2cccnc2)C(=O)c2c1cccc2)C

InChI:

InChI=1/C15H14N2O2/c1-15(19)13-7-3-2-6-12(13)14(18)17(15)10-11-5-4-8-16-9-11/h2-9,19H,10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2719 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -2.23781	SlogP: 2.4805	Reactive groups: 0

Topological Properties
Globularity: 0.172254	Sterimol/B1: 2.21191	Sterimol/B2: 2.7461	Sterimol/B3: 4.64634
Sterimol/B4: 6.51726	Sterimol/L: 13.0949

Surface and Volume Properties
Accessible surface: 460.635	Positive charged surface: 297.577	Negative charged surface: 163.058	Volume: 247.625
Hydrophobic surface: 360.915	Hydrophilic surface: 99.72

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.