MMsINC Database Search


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MMsINC code: MMs01729914

Type: Neutral
Formula: C₁₇H₁₅N₅O₃

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1ccc(nc1)\C=N\O)CC

InChI:

InChI=1/C17H15N5O3/c1-2-22-14-6-4-3-5-13(14)15(17(22)24)20-21-16(23)11-7-8-12(10-19-25)18-9-11/h3-10,25H,2H2,1H3,(H,21,23)/b19-10+,20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.763 kcal/mol

Physical Properties
Molecular Weight: 337.339 g/mol	logS: -3.12521	SlogP: 1.3903	Reactive groups: 0

Topological Properties
Globularity: 0.0107717	Sterimol/B1: 2.04338	Sterimol/B2: 2.52266	Sterimol/B3: 3.41918
Sterimol/B4: 7.9947	Sterimol/L: 18.5121

Surface and Volume Properties
Accessible surface: 601.087	Positive charged surface: 365.627	Negative charged surface: 235.46	Volume: 308
Hydrophobic surface: 363.511	Hydrophilic surface: 237.576

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: no related molecules available.