MMsINC Database Search


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MMsINC code: MMs00138638

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C(C)c1cnc(nc1C)Nc1nc(c2c(n1)cc(cc2)C)C

InChI:

InChI=1/C17H17N5O/c1-9-5-6-13-10(2)20-17(21-15(13)7-9)22-16-18-8-14(12(4)23)11(3)19-16/h5-8H,1-4H3,(H,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3332 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -5.27405	SlogP: 3.29126	Reactive groups: 0

Topological Properties
Globularity: 0.00827387	Sterimol/B1: 2.51568	Sterimol/B2: 2.57426	Sterimol/B3: 3.73075
Sterimol/B4: 5.78461	Sterimol/L: 17.1275

Surface and Volume Properties
Accessible surface: 554.383	Positive charged surface: 363.058	Negative charged surface: 186.416	Volume: 296.875
Hydrophobic surface: 439.374	Hydrophilic surface: 115.009

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.