MMsINC Database Search


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MMsINC code: MMs00080518

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O(C(=O)C=1C(n2ncnc2NC=1C)c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C17H17N5O2/c1-3-24-16(23)14-10(2)21-17-19-9-20-22(17)15(14)12-8-18-13-7-5-4-6-11(12)13/h4-9,15,18H,3H2,1-2H3,(H,19,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.77 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -3.80593	SlogP: 2.7069	Reactive groups: 0

Topological Properties
Globularity: 0.21212	Sterimol/B1: 2.44763	Sterimol/B2: 3.83384	Sterimol/B3: 4.42363
Sterimol/B4: 11.3017	Sterimol/L: 13.0354

Surface and Volume Properties
Accessible surface: 552.423	Positive charged surface: 351.226	Negative charged surface: 199.69	Volume: 302.25
Hydrophobic surface: 357.854	Hydrophilic surface: 194.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.