MMsINC Database Search


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MMsINC code: MMs02641148

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(NC1CC1)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C16H19N3O/c1-3-12-13(4-2)19-15-9-10(5-8-14(15)18-12)16(20)17-11-6-7-11/h5,8-9,11H,3-4,6-7H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2491 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -2.41291	SlogP: 2.64674	Reactive groups: 0

Topological Properties
Globularity: 0.0340006	Sterimol/B1: 2.28372	Sterimol/B2: 2.28463	Sterimol/B3: 3.96297
Sterimol/B4: 6.27317	Sterimol/L: 16.3374

Surface and Volume Properties
Accessible surface: 540.984	Positive charged surface: 348.727	Negative charged surface: 192.257	Volume: 276.875
Hydrophobic surface: 379.205	Hydrophilic surface: 161.779

Pharmacophoric Properties
Hydrogen bond donors: 1	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.