MMsINC Database Search


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MMsINC code: MMs02626939

Type: Neutral
Formula: C₁₆H₁₇N₅O₂

SMILES:

O(C)c1cc(Cc2cnc3nc(nc(N)c3c2C)N)c(O)cc1

InChI:

InChI=1/C16H17N5O2/c1-8-10(5-9-6-11(23-2)3-4-12(9)22)7-19-15-13(8)14(17)20-16(18)21-15/h3-4,6-7,22H,5H2,1-2H3,(H4,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6982 kcal/mol

Physical Properties
Molecular Weight: 311.345 g/mol	logS: -4.43338	SlogP: 1.80259	Reactive groups: 0

Topological Properties
Globularity: 0.130445	Sterimol/B1: 2.64163	Sterimol/B2: 3.29224	Sterimol/B3: 5.06435
Sterimol/B4: 6.25593	Sterimol/L: 15.2891

Surface and Volume Properties
Accessible surface: 519.635	Positive charged surface: 371.047	Negative charged surface: 142.618	Volume: 285.625
Hydrophobic surface: 284.101	Hydrophilic surface: 235.534

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

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Ions/Tautomers related molecules: no related molecules available.