MMsINC Database Search


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MMsINC code: MMs02679798

Type: Neutral
Formula: C₁₅H₁₇N₇O₂

SMILES:

O1CCN(CC1)C(=O)Cn1nc(nn1)-c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C15H17N7O2/c1-10-16-12-3-2-11(8-13(12)17-10)15-18-20-22(19-15)9-14(23)21-4-6-24-7-5-21/h2-3,8H,4-7,9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1405 kcal/mol

Physical Properties
Molecular Weight: 327.348 g/mol	logS: -2.68518	SlogP: 0.65002	Reactive groups: 0

Topological Properties
Globularity: 0.0414959	Sterimol/B1: 3.43693	Sterimol/B2: 3.77971	Sterimol/B3: 3.81712
Sterimol/B4: 4.69358	Sterimol/L: 18.9157

Surface and Volume Properties
Accessible surface: 583.964	Positive charged surface: 393.289	Negative charged surface: 190.675	Volume: 294.5
Hydrophobic surface: 428.359	Hydrophilic surface: 155.605

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.