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MMsINC code: MMs01812119

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

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

InChI:

InChI=1/C15H17N3O4/c19-13(16-8-7-14(20)21)6-3-9-18-10-17-12-5-2-1-4-11(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)=12.6678 kcal/mol

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

Topological Properties
Globularity: 0.0432843	Sterimol/B1: 2.2777	Sterimol/B2: 3.3153	Sterimol/B3: 3.91769
Sterimol/B4: 5.60501	Sterimol/L: 19.7813

Surface and Volume Properties
Accessible surface: 564.32	Positive charged surface: 369.293	Negative charged surface: 195.027	Volume: 280.625
Hydrophobic surface: 352.113	Hydrophilic surface: 212.207

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

MMs01812120
IBS-ZINC02237169