MMsINC Database Search


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MMsINC code: MMs02795935

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(CC)c1ccccc1Nc1ncnc2c1c(ccc2)C(O)=O

InChI:

InChI=1/C17H15N3O3/c1-2-23-14-9-4-3-7-12(14)20-16-15-11(17(21)22)6-5-8-13(15)18-10-19-16/h3-10H,2H2,1H3,(H,21,22)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.182 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.41299	SlogP: 3.4703	Reactive groups: 0

Topological Properties
Globularity: 0.0420531	Sterimol/B1: 1.97733	Sterimol/B2: 2.39581	Sterimol/B3: 4.1365
Sterimol/B4: 8.61147	Sterimol/L: 13.5711

Surface and Volume Properties
Accessible surface: 516.628	Positive charged surface: 319.834	Negative charged surface: 191.131	Volume: 281.75
Hydrophobic surface: 368.777	Hydrophilic surface: 147.851

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02795936
PUBCHEM-ZINC01293032