MMsINC Database Search


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MMsINC code: MMs00731857

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O(C)c1ccc(cc1Nc1nc(N)c2c(n1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6932 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -4.91292	SlogP: 3.27262	Reactive groups: 0

Topological Properties
Globularity: 0.0415673	Sterimol/B1: 2.00672	Sterimol/B2: 2.52604	Sterimol/B3: 3.80053
Sterimol/B4: 8.6157	Sterimol/L: 14.4734

Surface and Volume Properties
Accessible surface: 513.405	Positive charged surface: 341.86	Negative charged surface: 166.538	Volume: 272.625
Hydrophobic surface: 398.106	Hydrophilic surface: 115.299

Pharmacophoric Properties
Hydrogen bond donors: 2	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.