MMsINC Database Search


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MMsINC code: MMs01743643

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O1CCN(CC1)c1nc(cc(Oc2ccc(cc2)C#N)n1)C

InChI:

InChI=1/C16H16N4O2/c1-12-10-15(22-14-4-2-13(11-17)3-5-14)19-16(18-12)20-6-8-21-9-7-20/h2-5,10H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2586 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -3.86666	SlogP: 2.2856	Reactive groups: 0

Topological Properties
Globularity: 0.098495	Sterimol/B1: 2.48735	Sterimol/B2: 3.11802	Sterimol/B3: 3.84464
Sterimol/B4: 8.741	Sterimol/L: 14.3194

Surface and Volume Properties
Accessible surface: 536.856	Positive charged surface: 369.211	Negative charged surface: 167.644	Volume: 282.25
Hydrophobic surface: 417.543	Hydrophilic surface: 119.313

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.