MMsINC Database Search


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MMsINC code: MMs02095885

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O=C(Nc1cc(ccc1)C)c1ccc(nc1)-n1ccnc1

InChI:

InChI=1/C16H14N4O/c1-12-3-2-4-14(9-12)19-16(21)13-5-6-15(18-10-13)20-8-7-17-11-20/h2-11H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2267 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -3.204	SlogP: 2.82802	Reactive groups: 0

Topological Properties
Globularity: 0.0133707	Sterimol/B1: 2.17928	Sterimol/B2: 2.24468	Sterimol/B3: 3.26232
Sterimol/B4: 5.73277	Sterimol/L: 17.4947

Surface and Volume Properties
Accessible surface: 519.018	Positive charged surface: 332.865	Negative charged surface: 186.153	Volume: 271.875
Hydrophobic surface: 424.466	Hydrophilic surface: 94.552

Pharmacophoric Properties
Hydrogen bond donors: 1	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.