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MMsINC code: MMs01793946

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

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

InChI:

InChI=1/C15H17N3O4/c1-10(14(21)16-8-4-7-13(19)20)18-9-17-12-6-3-2-5-11(12)15(18)22/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,16,21)(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8786 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.56105	SlogP: 1.1717	Reactive groups: 0

Topological Properties
Globularity: 0.0587291	Sterimol/B1: 2.2532	Sterimol/B2: 2.59759	Sterimol/B3: 4.91202
Sterimol/B4: 5.57674	Sterimol/L: 18.8798

Surface and Volume Properties
Accessible surface: 546.86	Positive charged surface: 341.795	Negative charged surface: 205.065	Volume: 280.125
Hydrophobic surface: 337.751	Hydrophilic surface: 209.109

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

MMs01793947
IBS-ZINC02136320