MMsINC Database Search


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MMsINC code: MMs02306970

Type: Neutral
Formula: C₇H₆N₄O₂

SMILES:

OC(=O)Cn1c2ncncc2nc1

InChI:

InChI=1/C7H6N4O2/c12-6(13)2-11-4-10-5-1-8-3-9-7(5)11/h1,3-4H,2H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8293 kcal/mol

Physical Properties
Molecular Weight: 178.151 g/mol	logS: -1.36179	SlogP: 0.1773	Reactive groups: 0

Topological Properties
Globularity: 0.0906266	Sterimol/B1: 2.89714	Sterimol/B2: 3.36302	Sterimol/B3: 3.85216
Sterimol/B4: 4.64416	Sterimol/L: 10.7332

Surface and Volume Properties
Accessible surface: 342.48	Positive charged surface: 250.41	Negative charged surface: 92.0697	Volume: 150
Hydrophobic surface: 161.746	Hydrophilic surface: 180.734

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02306971
NCID-ZINC01670966