MMsINC Database Search


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MMsINC code: MMs01305633

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1C1N(c2c(N1C)cccc2)C

InChI:

InChI=1/C16H19N3O2/c1-10-15(21)14(11(9-20)8-17-10)16-18(2)12-6-4-5-7-13(12)19(16)3/h4-8,16,20-21H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.222 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -1.73755	SlogP: 2.39192	Reactive groups: 0

Topological Properties
Globularity: 0.338849	Sterimol/B1: 2.45413	Sterimol/B2: 4.64123	Sterimol/B3: 4.79014
Sterimol/B4: 7.98536	Sterimol/L: 11.681

Surface and Volume Properties
Accessible surface: 496.441	Positive charged surface: 366.249	Negative charged surface: 130.191	Volume: 276.375
Hydrophobic surface: 379.094	Hydrophilic surface: 117.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.