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MMsINC code: MMs01793897

Type: Neutral
Formula: C₁₅H₁₅N₃O₆

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)NC(CC(O)=O)C(O)=O

InChI:

InChI=1/C15H15N3O6/c19-12(17-11(15(23)24)7-13(20)21)5-6-18-8-16-10-4-2-1-3-9(10)14(18)22/h1-4,8,11H,5-7H2,(H,17,19)(H,20,21)(H,23,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2769 kcal/mol

Physical Properties
Molecular Weight: 333.3 g/mol	logS: -1.90983	SlogP: 0.2364	Reactive groups: 0

Topological Properties
Globularity: 0.0374152	Sterimol/B1: 3.12755	Sterimol/B2: 3.45074	Sterimol/B3: 3.93043
Sterimol/B4: 5.71571	Sterimol/L: 16.8739

Surface and Volume Properties
Accessible surface: 565.377	Positive charged surface: 339.043	Negative charged surface: 226.334	Volume: 286.5
Hydrophobic surface: 288.003	Hydrophilic surface: 277.374

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs01793898
IBS-ZINC02135861