MMsINC Database Search


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MMsINC code: MMs03449381

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O=C1Nc2c(nc(cc2C)C)N(c2ncccc12)C1CC1

InChI:

InChI=1/C16H16N4O/c1-9-8-10(2)18-15-13(9)19-16(21)12-4-3-7-17-14(12)20(15)11-5-6-11/h3-4,7-8,11H,5-6H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.022 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -2.59312	SlogP: 2.95964	Reactive groups: 0

Topological Properties
Globularity: 0.222059	Sterimol/B1: 2.51228	Sterimol/B2: 3.63383	Sterimol/B3: 4.47295
Sterimol/B4: 7.65999	Sterimol/L: 11.3821

Surface and Volume Properties
Accessible surface: 503.809	Positive charged surface: 326.965	Negative charged surface: 176.844	Volume: 272
Hydrophobic surface: 402.74	Hydrophilic surface: 101.069

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.