MMsINC Database Search


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MMsINC code: MMs00166479

Type: Neutral
Formula: C₁₅H₁₉N₅O

SMILES:

O=C(NC1CCCC1)Cn1nc(nn1)-c1ccc(cc1)C

InChI:

InChI=1/C15H19N5O/c1-11-6-8-12(9-7-11)15-17-19-20(18-15)10-14(21)16-13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3,(H,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4012 kcal/mol

Physical Properties
Molecular Weight: 285.351 g/mol	logS: -3.51754	SlogP: 1.97372	Reactive groups: 0

Topological Properties
Globularity: 0.0331001	Sterimol/B1: 2.8619	Sterimol/B2: 2.99231	Sterimol/B3: 3.67354
Sterimol/B4: 6.06203	Sterimol/L: 18.1124

Surface and Volume Properties
Accessible surface: 565.755	Positive charged surface: 357.503	Negative charged surface: 208.251	Volume: 280.875
Hydrophobic surface: 462.415	Hydrophilic surface: 103.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.