MMsINC Database Search


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MMsINC code: MMs03414785

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O=C1Nc2c(nccc2CC)N(c2ncccc12)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2108 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -2.56978	SlogP: 2.76267	Reactive groups: 0

Topological Properties
Globularity: 0.26853	Sterimol/B1: 2.99181	Sterimol/B2: 3.9044	Sterimol/B3: 5.38951
Sterimol/B4: 5.47414	Sterimol/L: 12.4545

Surface and Volume Properties
Accessible surface: 482.762	Positive charged surface: 333.332	Negative charged surface: 149.43	Volume: 259.875
Hydrophobic surface: 369.361	Hydrophilic surface: 113.401

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.