MMsINC Database Search


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MMsINC code: MMs02006006

Type: Neutral
Formula: C₁₂H₁₆N₄O

SMILES:

ONC(=N)CCn1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C12H16N4O/c1-8-5-10-11(6-9(8)2)16(7-14-10)4-3-12(13)15-17/h5-7,17H,3-4H2,1-2H3,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9514 kcal/mol

Physical Properties
Molecular Weight: 232.287 g/mol	logS: -2.81106	SlogP: 2.26571	Reactive groups: 1

Topological Properties
Globularity: 0.0666642	Sterimol/B1: 2.6538	Sterimol/B2: 3.69476	Sterimol/B3: 4.04249
Sterimol/B4: 5.27344	Sterimol/L: 14.5262

Surface and Volume Properties
Accessible surface: 467.173	Positive charged surface: 304.69	Negative charged surface: 162.483	Volume: 228.75
Hydrophobic surface: 300.502	Hydrophilic surface: 166.671

Pharmacophoric Properties
Hydrogen bond donors: 3	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.