MMsINC Database Search


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MMsINC code: MMs01742377

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C1N(c2cc(C)c(cc2)C)C(=NC1)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C17H19N5O/c1-10-5-6-14(7-11(10)2)22-15(23)9-18-17(22)21-16-19-12(3)8-13(4)20-16/h5-8H,9H2,1-4H3,(H,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8896 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -4.8562	SlogP: 2.52498	Reactive groups: 0

Topological Properties
Globularity: 0.0729794	Sterimol/B1: 3.38487	Sterimol/B2: 3.70461	Sterimol/B3: 4.48862
Sterimol/B4: 7.41193	Sterimol/L: 15.3044

Surface and Volume Properties
Accessible surface: 583.179	Positive charged surface: 383.96	Negative charged surface: 199.219	Volume: 304.25
Hydrophobic surface: 493.282	Hydrophilic surface: 89.897

Pharmacophoric Properties
Hydrogen bond donors: 1	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.