MMsINC Database Search


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MMsINC code: MMs01837304

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CCCC(=O)NCCCC(O)=O

InChI:

InChI=1/C16H19N3O4/c20-14(17-9-3-8-15(21)22)7-4-10-19-11-18-13-6-2-1-5-12(13)16(19)23/h1-2,5-6,11H,3-4,7-10H2,(H,17,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0098 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.31753	SlogP: 1.5634	Reactive groups: 0

Topological Properties
Globularity: 0.0355234	Sterimol/B1: 2.29512	Sterimol/B2: 3.33334	Sterimol/B3: 3.84691
Sterimol/B4: 5.68534	Sterimol/L: 21.1654

Surface and Volume Properties
Accessible surface: 597.391	Positive charged surface: 400.078	Negative charged surface: 197.313	Volume: 298.125
Hydrophobic surface: 383.959	Hydrophilic surface: 213.432

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

MMs01837305
IBS-ZINC02340976