MMsINC Database Search


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MMsINC code: MMs03411329

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O=C1Nc2cc(C)c(nc2N(c2ncccc12)CC)C

InChI:

InChI=1/C15H16N4O/c1-4-19-13-11(6-5-7-16-13)15(20)18-12-8-9(2)10(3)17-14(12)19/h5-8H,4H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9396 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -2.36795	SlogP: 2.81714	Reactive groups: 0

Topological Properties
Globularity: 0.256991	Sterimol/B1: 2.26352	Sterimol/B2: 2.52673	Sterimol/B3: 6.29787
Sterimol/B4: 6.67931	Sterimol/L: 12.5315

Surface and Volume Properties
Accessible surface: 486.33	Positive charged surface: 325.244	Negative charged surface: 161.086	Volume: 261
Hydrophobic surface: 384.015	Hydrophilic surface: 102.315

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.