MMsINC Database Search


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MMsINC code: MMs00313941

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

o1c(nnc1-c1cccnc1)-c1ccc(OCCC)cc1

InChI:

InChI=1/C16H15N3O2/c1-2-10-20-14-7-5-12(6-8-14)15-18-19-16(21-15)13-4-3-9-17-11-13/h3-9,11H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2807 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -5.35879	SlogP: 3.5874	Reactive groups: 0

Topological Properties
Globularity: 0.00544727	Sterimol/B1: 2.37566	Sterimol/B2: 2.37636	Sterimol/B3: 2.63435
Sterimol/B4: 6.26312	Sterimol/L: 19.1438

Surface and Volume Properties
Accessible surface: 550.051	Positive charged surface: 356.553	Negative charged surface: 193.498	Volume: 273.25
Hydrophobic surface: 438.804	Hydrophilic surface: 111.247

Pharmacophoric Properties
Hydrogen bond donors: 0	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.