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MMsINC code: MMs03218631

Type: Neutral
Formula: C₈H₉N₅O₂

SMILES:

OC(=O)CCn1cnc-2ncnc-2c1N

InChI:

InChI=1/C8H9N5O2/c9-7-6-8(11-3-10-6)12-4-13(7)2-1-5(14)15/h3-4H,1-2,9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6213 kcal/mol

Physical Properties
Molecular Weight: 207.193 g/mol	logS: -1.27585	SlogP: 0.1012	Reactive groups: 0

Topological Properties
Globularity: 0.0657463	Sterimol/B1: 2.51871	Sterimol/B2: 3.29963	Sterimol/B3: 3.61073
Sterimol/B4: 4.36053	Sterimol/L: 13.5575

Surface and Volume Properties
Accessible surface: 383.915	Positive charged surface: 258.422	Negative charged surface: 125.494	Volume: 177.25
Hydrophobic surface: 152.132	Hydrophilic surface: 231.783

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03218632
PUBCHEM-ZINC05163078