MMsINC Database Search


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MMsINC code: MMs01020356

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O=C(NCC(=O)N)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1

InChI:

InChI=1/C17H17N5O2/c1-10-8-13(17(24)19-9-14(18)23)15-11(2)21-22(16(15)20-10)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,18,23)(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0454 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -4.41586	SlogP: 1.25244	Reactive groups: 0

Topological Properties
Globularity: 0.0310939	Sterimol/B1: 1.969	Sterimol/B2: 3.08227	Sterimol/B3: 3.12741
Sterimol/B4: 9.11337	Sterimol/L: 18.0139

Surface and Volume Properties
Accessible surface: 574.039	Positive charged surface: 353.613	Negative charged surface: 214.772	Volume: 305.875
Hydrophobic surface: 414.897	Hydrophilic surface: 159.142

Pharmacophoric Properties
Hydrogen bond donors: 2	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.