MMsINC Database Search


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MMsINC code: MMs02212619

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

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

InChI:

InChI=1/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4672 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -4.84571	SlogP: 2.10559	Reactive groups: 0

Topological Properties
Globularity: 0.135738	Sterimol/B1: 2.83499	Sterimol/B2: 3.32104	Sterimol/B3: 5.04483
Sterimol/B4: 7.89035	Sterimol/L: 15.187

Surface and Volume Properties
Accessible surface: 555.285	Positive charged surface: 425.887	Negative charged surface: 123.167	Volume: 304
Hydrophobic surface: 347.281	Hydrophilic surface: 208.004

Pharmacophoric Properties
Hydrogen bond donors: 2	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.