MMsINC Database Search


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MMsINC code: MMs01926403

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

o1c2c(ncnc2N2CCC(CC2)C(=O)N)c2c1cccc2

InChI:

InChI=1/C16H16N4O2/c17-15(21)10-5-7-20(8-6-10)16-14-13(18-9-19-16)11-3-1-2-4-12(11)22-14/h1-4,9-10H,5-8H2,(H2,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6731 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -4.37464	SlogP: 2.0777	Reactive groups: 0

Topological Properties
Globularity: 0.0326133	Sterimol/B1: 3.00888	Sterimol/B2: 3.28171	Sterimol/B3: 3.65153
Sterimol/B4: 6.67604	Sterimol/L: 15.8269

Surface and Volume Properties
Accessible surface: 523.059	Positive charged surface: 365.387	Negative charged surface: 151.828	Volume: 273.625
Hydrophobic surface: 341.766	Hydrophilic surface: 181.293

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.