MMsINC Database Search


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MMsINC code: MMs02392164

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

O=C1c2c(NC=C1C(OCC)=O)ccc1[nH]cnc12

InChI:

InChI=1/C13H11N3O3/c1-2-19-13(18)7-5-14-8-3-4-9-11(16-6-15-9)10(8)12(7)17/h3-6H,2H2,1H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5654 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -3.07233	SlogP: 1.6181	Reactive groups: 1

Topological Properties
Globularity: 0.00882411	Sterimol/B1: 2.37522	Sterimol/B2: 2.37588	Sterimol/B3: 3.89255
Sterimol/B4: 6.36609	Sterimol/L: 14.1834

Surface and Volume Properties
Accessible surface: 461.831	Positive charged surface: 316.161	Negative charged surface: 145.67	Volume: 230.5
Hydrophobic surface: 304.198	Hydrophilic surface: 157.633

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