MMsINC Database Search


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MMsINC code: MMs02625734

Type: Neutral
Formula: C₁₆H₁₇N₅O₂

SMILES:

O(C)c1ccc(O)cc1Cc1cnc2nc(nc(N)c2c1C)N

InChI:

InChI=1/C16H17N5O2/c1-8-10(5-9-6-11(22)3-4-12(9)23-2)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)=74.2534 kcal/mol

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

Topological Properties
Globularity: 0.128729	Sterimol/B1: 2.91208	Sterimol/B2: 3.0621	Sterimol/B3: 4.58639
Sterimol/B4: 7.45552	Sterimol/L: 13.8627

Surface and Volume Properties
Accessible surface: 525.416	Positive charged surface: 381.332	Negative charged surface: 137.853	Volume: 286.375
Hydrophobic surface: 276.627	Hydrophilic surface: 248.789

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.