MMsINC Database Search


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MMsINC code: MMs00551261

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(\C=C\c1cc(N)ccc1)c1cc(N)ccc1

InChI:

InChI=1/C15H14N2O/c16-13-5-1-3-11(9-13)7-8-15(18)12-4-2-6-14(17)10-12/h1-10H,16-17H2/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3653 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.40527	SlogP: 2.7471	Reactive groups: 1

Topological Properties
Globularity: 2.88488e-07	Sterimol/B1: 2.09842	Sterimol/B2: 2.10164	Sterimol/B3: 2.56427
Sterimol/B4: 5.80765	Sterimol/L: 16.5211

Surface and Volume Properties
Accessible surface: 481.34	Positive charged surface: 270.117	Negative charged surface: 211.223	Volume: 241.625
Hydrophobic surface: 324.08	Hydrophilic surface: 157.26

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.