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MMsINC code: MMs01866597

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

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

InChI:

InChI=1/C14H15N3O4/c18-12(15-7-3-6-13(19)20)8-17-9-16-11-5-2-1-4-10(11)14(17)21/h1-2,4-5,9H,3,6-8H2,(H,15,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1314 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -2.23384	SlogP: 0.7832	Reactive groups: 0

Topological Properties
Globularity: 0.0449118	Sterimol/B1: 2.34455	Sterimol/B2: 3.11674	Sterimol/B3: 3.73175
Sterimol/B4: 5.72237	Sterimol/L: 18.7529

Surface and Volume Properties
Accessible surface: 536.709	Positive charged surface: 346.423	Negative charged surface: 190.286	Volume: 262.375
Hydrophobic surface: 321.986	Hydrophilic surface: 214.723

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

MMs01866598
IBS-ZINC02444450