MMsINC Database Search


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MMsINC code: MMs00134888

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O(CC)c1cc2c(nc(nc2C)Nc2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C17H19N5O/c1-5-23-13-6-7-15-14(9-13)12(4)20-17(21-15)22-16-18-10(2)8-11(3)19-16/h6-9H,5H2,1-4H3,(H,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1923 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -5.17884	SlogP: 3.48736	Reactive groups: 0

Topological Properties
Globularity: 0.0103048	Sterimol/B1: 2.37607	Sterimol/B2: 2.51261	Sterimol/B3: 3.5476
Sterimol/B4: 7.77651	Sterimol/L: 17.7021

Surface and Volume Properties
Accessible surface: 580.326	Positive charged surface: 391.682	Negative charged surface: 183.236	Volume: 302.75
Hydrophobic surface: 463.065	Hydrophilic surface: 117.261

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.