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MMsINC code: MMs03144508

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

OC(=O)\C(=C(\C(=O)NNc1nc(cc(c1)C)C)/C)\C

InChI:

InChI=1/C13H17N3O3/c1-7-5-8(2)14-11(6-7)15-16-12(17)9(3)10(4)13(18)19/h5-6H,1-4H3,(H,14,15)(H,16,17)(H,18,19)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0662 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -1.66025	SlogP: 1.56254	Reactive groups: 0

Topological Properties
Globularity: 0.110809	Sterimol/B1: 3.09609	Sterimol/B2: 4.35307	Sterimol/B3: 4.47461
Sterimol/B4: 6.12843	Sterimol/L: 14.8233

Surface and Volume Properties
Accessible surface: 518.344	Positive charged surface: 321.918	Negative charged surface: 196.426	Volume: 253.125
Hydrophobic surface: 370.318	Hydrophilic surface: 148.026

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03144509
PUBCHEM-ZINC04640522