MMsINC Database Search


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MMsINC code: MMs00002642

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(C(C)(C)c1cccnc1)c1cccnc1

InChI:

InChI=1/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.325 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -1.40642	SlogP: 2.6371	Reactive groups: 0

Topological Properties
Globularity: 0.194106	Sterimol/B1: 1.969	Sterimol/B2: 3.28676	Sterimol/B3: 4.79052
Sterimol/B4: 6.55483	Sterimol/L: 11.9389

Surface and Volume Properties
Accessible surface: 420.803	Positive charged surface: 270.096	Negative charged surface: 150.707	Volume: 225.375
Hydrophobic surface: 330.496	Hydrophilic surface: 90.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.