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MMsINC code: MMs01266200

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O=C1N(N=C(c2c1cccc2)C(O)=O)CC(=O)NC(C(C)C)C

InChI:

InChI=1/C16H19N3O4/c1-9(2)10(3)17-13(20)8-19-15(21)12-7-5-4-6-11(12)14(18-19)16(22)23/h4-7,9-10H,8H2,1-3H3,(H,17,20)(H,22,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.542 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -3.31183	SlogP: 1.0918	Reactive groups: 0

Topological Properties
Globularity: 0.0649029	Sterimol/B1: 2.28972	Sterimol/B2: 3.89207	Sterimol/B3: 4.8172
Sterimol/B4: 6.77921	Sterimol/L: 16.407

Surface and Volume Properties
Accessible surface: 561.058	Positive charged surface: 351.535	Negative charged surface: 209.523	Volume: 295.5
Hydrophobic surface: 329.021	Hydrophilic surface: 232.037

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01266201
ENAMINE-ZINC02636829