MMsINC Database Search


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MMsINC code: MMs00180198

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O1CCCC1Cn1c(cnc1N)-c1ccc(OC)cc1

InChI:

InChI=1/C15H19N3O2/c1-19-12-6-4-11(5-7-12)14-9-17-15(16)18(14)10-13-3-2-8-20-13/h4-7,9,13H,2-3,8,10H2,1H3,(H2,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4517 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.34631	SlogP: 2.5863	Reactive groups: 0

Topological Properties
Globularity: 0.15337	Sterimol/B1: 2.52226	Sterimol/B2: 4.60847	Sterimol/B3: 4.95361
Sterimol/B4: 6.29831	Sterimol/L: 13.7003

Surface and Volume Properties
Accessible surface: 507.509	Positive charged surface: 397.582	Negative charged surface: 109.926	Volume: 272.375
Hydrophobic surface: 403.595	Hydrophilic surface: 103.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.