MMsINC Database Search


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MMsINC code: MMs01013495

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(NC1CCCCCC1)c1c2c([nH]nc2)ccc1

InChI:

InChI=1/C15H19N3O/c19-15(17-11-6-3-1-2-4-7-11)12-8-5-9-14-13(12)10-16-18-14/h5,8-11H,1-4,6-7H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0915 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -3.80009	SlogP: 3.0155	Reactive groups: 0

Topological Properties
Globularity: 0.0574102	Sterimol/B1: 2.51365	Sterimol/B2: 2.99867	Sterimol/B3: 3.87099
Sterimol/B4: 6.34432	Sterimol/L: 14.7894

Surface and Volume Properties
Accessible surface: 483.609	Positive charged surface: 331.439	Negative charged surface: 146.577	Volume: 257.375
Hydrophobic surface: 395.579	Hydrophilic surface: 88.03

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.