MMsINC Database Search


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MMsINC code: MMs01075491

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(N\N=C\c1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H16N2O/c1-12-6-8-15(9-7-12)16(19)18-17-11-14-5-3-4-13(2)10-14/h3-11H,1-2H3,(H,18,19)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0899 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -4.48599	SlogP: 3.06734	Reactive groups: 0

Topological Properties
Globularity: 0.00383639	Sterimol/B1: 2.51224	Sterimol/B2: 2.51325	Sterimol/B3: 3.08152
Sterimol/B4: 5.14496	Sterimol/L: 18.0956

Surface and Volume Properties
Accessible surface: 529.391	Positive charged surface: 302.835	Negative charged surface: 226.556	Volume: 262.75
Hydrophobic surface: 452.507	Hydrophilic surface: 76.884

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