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MMsINC code: MMs01839463

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

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

InChI:

InChI=1/C15H17N3O4/c19-13(16-8-3-6-14(20)21)7-9-18-10-17-12-5-2-1-4-11(12)15(18)22/h1-2,4-5,10H,3,6-9H2,(H,16,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.4535 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.11576	SlogP: 1.1733	Reactive groups: 0

Topological Properties
Globularity: 0.039485	Sterimol/B1: 2.3223	Sterimol/B2: 3.40884	Sterimol/B3: 3.5235
Sterimol/B4: 5.69458	Sterimol/L: 19.8905

Surface and Volume Properties
Accessible surface: 563.719	Positive charged surface: 368.703	Negative charged surface: 195.017	Volume: 279.25
Hydrophobic surface: 351.167	Hydrophilic surface: 212.552

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

MMs01839464
IBS-ZINC02348045