MMsINC Database Search


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MMsINC code: MMs02551950

Type: Neutral
Formula: C₁₃H₁₅N₃O₄

SMILES:

O(C)c1cc2c(ncnc2NC(C(O)=O)C)cc1OC

InChI:

InChI=1/C13H15N3O4/c1-7(13(17)18)16-12-8-4-10(19-2)11(20-3)5-9(8)14-6-15-12/h4-7H,1-3H3,(H,17,18)(H,14,15,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2535 kcal/mol

Physical Properties
Molecular Weight: 277.28 g/mol	logS: -2.66595	SlogP: 1.532	Reactive groups: 0

Topological Properties
Globularity: 0.0447603	Sterimol/B1: 2.13794	Sterimol/B2: 3.99794	Sterimol/B3: 4.89956
Sterimol/B4: 6.62864	Sterimol/L: 15.1868

Surface and Volume Properties
Accessible surface: 498.959	Positive charged surface: 372.204	Negative charged surface: 121.793	Volume: 250.625
Hydrophobic surface: 298.769	Hydrophilic surface: 200.19

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02551951
OAKWOOD-ZINC04294365