MMsINC Database Search


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MMsINC code: MMs01327984

Type: Tautomer
Formula: C₁₆H₁₆N₄O₃

SMILES:

Oc1c2c(nc(N)c1)N(Cc1ccccc1)C(=O)N(CC)C2=O

InChI:

InChI=1/C16H16N4O3/c1-2-19-15(22)13-11(21)8-12(17)18-14(13)20(16(19)23)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H3,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.329 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -2.54434	SlogP: 2.2381	Reactive groups: 0

Topological Properties
Globularity: 0.142418	Sterimol/B1: 3.0884	Sterimol/B2: 3.26701	Sterimol/B3: 4.15183
Sterimol/B4: 8.38071	Sterimol/L: 12.7857

Surface and Volume Properties
Accessible surface: 517.655	Positive charged surface: 342.196	Negative charged surface: 175.459	Volume: 285.25
Hydrophobic surface: 324.715	Hydrophilic surface: 192.94

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs01327983
ENAMINE-ZINC03246442