MMsINC Database Search


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MMsINC code: MMs02451688

Type: Neutral
Formula: C₁₃H₁₅N₃O₄

SMILES:

OC(=O)CNC(=O)/C(/NC(=O)CN)=C\c1ccccc1

InChI:

InChI=1/C13H15N3O4/c14-7-11(17)16-10(13(20)15-8-12(18)19)6-9-4-2-1-3-5-9/h1-6H,7-8,14H2,(H,15,20)(H,16,17)(H,18,19)/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.425 kcal/mol

Physical Properties
Molecular Weight: 277.28 g/mol	logS: -1.96215	SlogP: -0.6968	Reactive groups: 0

Topological Properties
Globularity: 0.112184	Sterimol/B1: 3.24388	Sterimol/B2: 3.30008	Sterimol/B3: 4.20646
Sterimol/B4: 7.60593	Sterimol/L: 14.4308

Surface and Volume Properties
Accessible surface: 502.899	Positive charged surface: 324.068	Negative charged surface: 178.832	Volume: 251.375
Hydrophobic surface: 270.677	Hydrophilic surface: 232.222

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.