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MMsINC code: MMs03880334

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

o1c2c(nc(nc2NC(C(O)=O)C)C)c2c1cccc2

InChI:

InChI=1/C14H13N3O3/c1-7(14(18)19)15-13-12-11(16-8(2)17-13)9-5-3-4-6-10(9)20-12/h3-7H,1-2H3,(H,18,19)(H,15,16,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.854 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -3.97161	SlogP: 2.56942	Reactive groups: 0

Topological Properties
Globularity: 0.0421275	Sterimol/B1: 2.07384	Sterimol/B2: 2.50219	Sterimol/B3: 3.67449
Sterimol/B4: 8.41084	Sterimol/L: 14.7668

Surface and Volume Properties
Accessible surface: 500.274	Positive charged surface: 307.568	Negative charged surface: 186.619	Volume: 247.875
Hydrophobic surface: 329.719	Hydrophilic surface: 170.555

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03880335
PUBCHEM-ZINC06861474