MMsINC Database Search


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MMsINC code: MMs00489174

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

O(C(=O)c1ccc(NC(=O)Cn2ccnc2)cc1)C

InChI:

InChI=1/C13H13N3O3/c1-19-13(18)10-2-4-11(5-3-10)15-12(17)8-16-7-6-14-9-16/h2-7,9H,8H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8342 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -2.26127	SlogP: 1.5748	Reactive groups: 0

Topological Properties
Globularity: 0.0422771	Sterimol/B1: 3.11054	Sterimol/B2: 3.12069	Sterimol/B3: 3.85676
Sterimol/B4: 4.65864	Sterimol/L: 16.6611

Surface and Volume Properties
Accessible surface: 494.544	Positive charged surface: 356.767	Negative charged surface: 137.777	Volume: 242.375
Hydrophobic surface: 379.895	Hydrophilic surface: 114.649

Pharmacophoric Properties
Hydrogen bond donors: 1	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.