MMsINC Database Search


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MMsINC code: MMs00103638

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

Oc1nc(nc(c1)-c1ccccc1)Nc1nc(c2c(n1)cccc2)C

InChI:

InChI=1/C19H15N5O/c1-12-14-9-5-6-10-15(14)21-18(20-12)24-19-22-16(11-17(25)23-19)13-7-3-2-4-8-13/h2-11H,1H3,(H2,20,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0607 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -6.51896	SlogP: 3.84442	Reactive groups: 0

Topological Properties
Globularity: 0.00277548	Sterimol/B1: 2.07322	Sterimol/B2: 2.33809	Sterimol/B3: 2.506
Sterimol/B4: 7.83648	Sterimol/L: 18.0216

Surface and Volume Properties
Accessible surface: 570.892	Positive charged surface: 331.982	Negative charged surface: 228.282	Volume: 310.5
Hydrophobic surface: 428.011	Hydrophilic surface: 142.881

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.