MMsINC Database Search


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MMsINC code: MMs02372649

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(C)c1ccc(cc1)CNc1nc2c(nc1C(O)=O)cccc2

InChI:

InChI=1/C17H15N3O3/c1-23-12-8-6-11(7-9-12)10-18-16-15(17(21)22)19-13-4-2-3-5-14(13)20-16/h2-9H,10H2,1H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.982 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -2.7324	SlogP: 3.2151	Reactive groups: 0

Topological Properties
Globularity: 0.0463361	Sterimol/B1: 2.4981	Sterimol/B2: 4.32261	Sterimol/B3: 4.78593
Sterimol/B4: 6.20575	Sterimol/L: 18.2318

Surface and Volume Properties
Accessible surface: 562.165	Positive charged surface: 364.033	Negative charged surface: 198.132	Volume: 286.25
Hydrophobic surface: 406.709	Hydrophilic surface: 155.456

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02372650
NCID-ZINC01857765