MMsINC Database Search


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MMsINC code: MMs02803143

Type: Neutral
Formula: C₈H₈N₄O₃

SMILES:

O=C1N(C=Nc2n(cnc12)C(OC)=O)C

InChI:

InChI=1/C8H8N4O3/c1-11-3-10-6-5(7(11)13)9-4-12(6)8(14)15-2/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1171 kcal/mol

Physical Properties
Molecular Weight: 208.177 g/mol	logS: -1.40828	SlogP: 0.243	Reactive groups: 0

Topological Properties
Globularity: 0.0131352	Sterimol/B1: 2.37538	Sterimol/B2: 2.37739	Sterimol/B3: 3.32924
Sterimol/B4: 4.53097	Sterimol/L: 13.2976

Surface and Volume Properties
Accessible surface: 385.895	Positive charged surface: 293.971	Negative charged surface: 91.924	Volume: 177.375
Hydrophobic surface: 252.333	Hydrophilic surface: 133.562

Pharmacophoric Properties
Hydrogen bond donors: 0	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.