MMsINC Database Search


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MMsINC code: MMs03767034

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

SMILES:

OC=1N(C(Cc2ccccc2)C)C(=O)NC(=O)C=1N=O

InChI:

InChI=1/C13H13N3O4/c1-8(7-9-5-3-2-4-6-9)16-12(18)10(15-20)11(17)14-13(16)19/h2-6,8,18H,7H2,1H3,(H,14,17,19)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7724 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -2.9199	SlogP: 1.66287	Reactive groups: 0

Topological Properties
Globularity: 0.305314	Sterimol/B1: 2.32908	Sterimol/B2: 3.78251	Sterimol/B3: 3.9633
Sterimol/B4: 8.21697	Sterimol/L: 11.3012

Surface and Volume Properties
Accessible surface: 448.914	Positive charged surface: 240.437	Negative charged surface: 208.478	Volume: 240.75
Hydrophobic surface: 299.036	Hydrophilic surface: 149.878

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.