MMsINC Database Search


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MMsINC code: MMs02048003

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

O=C1NC(=NC(=C1)C)Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C13H13N3O3/c1-8-6-11(17)16-13(14-8)15-10-5-3-4-9(7-10)12(18)19-2/h3-7H,1-2H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.522 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -3.01957	SlogP: 1.2747	Reactive groups: 0

Topological Properties
Globularity: 0.0550067	Sterimol/B1: 2.3599	Sterimol/B2: 2.56862	Sterimol/B3: 3.96092
Sterimol/B4: 7.9625	Sterimol/L: 14.5011

Surface and Volume Properties
Accessible surface: 472.974	Positive charged surface: 309.244	Negative charged surface: 163.73	Volume: 239.125
Hydrophobic surface: 331.305	Hydrophilic surface: 141.669

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.