MMsINC Database Search


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MMsINC code: MMs00596042

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C1NC(C(=CN1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H14N2O/c19-16-17-11-14(12-7-3-1-4-8-12)15(18-16)13-9-5-2-6-10-13/h1-11,15H,(H2,17,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8458 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.57113	SlogP: 3.1771	Reactive groups: 0

Topological Properties
Globularity: 0.162082	Sterimol/B1: 2.49984	Sterimol/B2: 2.96648	Sterimol/B3: 3.71866
Sterimol/B4: 8.38188	Sterimol/L: 11.4537

Surface and Volume Properties
Accessible surface: 459.154	Positive charged surface: 260.637	Negative charged surface: 198.516	Volume: 247.5
Hydrophobic surface: 357.759	Hydrophilic surface: 101.395

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