MMsINC Database Search


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MMsINC code: MMs00136343

Type: Neutral
Formula: C₁₅H₂₀N₄O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)C)N1CCCCC1

InChI:

InChI=1/C15H20N4O/c1-11-16-13-10-12(6-7-14(13)18(11)2)17-15(20)19-8-4-3-5-9-19/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4144 kcal/mol

Physical Properties
Molecular Weight: 272.352 g/mol	logS: -2.38235	SlogP: 3.25872	Reactive groups: 0

Topological Properties
Globularity: 0.0224626	Sterimol/B1: 2.41021	Sterimol/B2: 3.07823	Sterimol/B3: 3.25483
Sterimol/B4: 5.37611	Sterimol/L: 16.5423

Surface and Volume Properties
Accessible surface: 524.096	Positive charged surface: 388.341	Negative charged surface: 135.755	Volume: 271.25
Hydrophobic surface: 465.826	Hydrophilic surface: 58.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.