MMsINC Database Search


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MMsINC code: MMs01695034

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O=C(Nc1nc2c(n1CCC)cccc2)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2452 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -3.54116	SlogP: 3.36	Reactive groups: 0

Topological Properties
Globularity: 0.0239203	Sterimol/B1: 2.04184	Sterimol/B2: 2.42145	Sterimol/B3: 3.11238
Sterimol/B4: 9.32351	Sterimol/L: 15.8201

Surface and Volume Properties
Accessible surface: 524.71	Positive charged surface: 341.538	Negative charged surface: 183.172	Volume: 274.5
Hydrophobic surface: 424.642	Hydrophilic surface: 100.068

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.