MMsINC Database Search


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MMsINC code: MMs00339847

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

o1c2c(ncnc2NC(C(C)C)C(O)=O)c2c1cccc2

InChI:

InChI=1/C15H15N3O3/c1-8(2)11(15(19)20)18-14-13-12(16-7-17-14)9-5-3-4-6-10(9)21-13/h3-8,11H,1-2H3,(H,19,20)(H,16,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.248 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -4.38286	SlogP: 2.8971	Reactive groups: 0

Topological Properties
Globularity: 0.0485318	Sterimol/B1: 2.47375	Sterimol/B2: 3.43565	Sterimol/B3: 3.61533
Sterimol/B4: 7.35889	Sterimol/L: 15.344

Surface and Volume Properties
Accessible surface: 509.66	Positive charged surface: 330.537	Negative charged surface: 173.72	Volume: 262.5
Hydrophobic surface: 317.341	Hydrophilic surface: 192.319

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

MMs00339848
ASINEX-ZINC04476211