MMsINC Database Search


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MMsINC code: MMs01276824

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1ccc(-n2nc(cc2C)C)cc1

InChI:

InChI=1/C19H17N5O/c1-12-11-13(2)24(23-12)15-9-7-14(8-10-15)18(25)22-19-20-16-5-3-4-6-17(16)21-19/h3-11H,1-2H3,(H2,20,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0229 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -5.157	SlogP: 3.61774	Reactive groups: 0

Topological Properties
Globularity: 0.0136598	Sterimol/B1: 2.13261	Sterimol/B2: 2.33562	Sterimol/B3: 3.74469
Sterimol/B4: 6.27337	Sterimol/L: 20.2707

Surface and Volume Properties
Accessible surface: 597.654	Positive charged surface: 339.397	Negative charged surface: 258.257	Volume: 316.875
Hydrophobic surface: 484.245	Hydrophilic surface: 113.409

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.