MMsINC Database Search


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MMsINC code: MMs00092455

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

O=C1NC(=O)NC=C1NC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C13H11N3O3/c17-11(7-6-9-4-2-1-3-5-9)15-10-8-14-13(19)16-12(10)18/h1-8H,(H,15,17)(H2,14,16,18,19)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6174 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -2.92489	SlogP: 0.4968	Reactive groups: 0

Topological Properties
Globularity: 0.0280987	Sterimol/B1: 2.94451	Sterimol/B2: 3.20974	Sterimol/B3: 3.38211
Sterimol/B4: 4.03965	Sterimol/L: 16.8581

Surface and Volume Properties
Accessible surface: 484.978	Positive charged surface: 253.306	Negative charged surface: 231.672	Volume: 229.75
Hydrophobic surface: 284.338	Hydrophilic surface: 200.64

Pharmacophoric Properties
Hydrogen bond donors: 3	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.