MMsINC Database Search


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MMsINC code: MMs02803164

Type: Neutral
Formula: C₈H₈N₄O₃

SMILES:

O=C1N(C=Nc2ncn(c12)C(OC)=O)C

InChI:

InChI=1/C8H8N4O3/c1-11-3-9-6-5(7(11)13)12(4-10-6)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)=11.4014 kcal/mol

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

Topological Properties
Globularity: 0.0160821	Sterimol/B1: 2.09004	Sterimol/B2: 2.37525	Sterimol/B3: 2.3762
Sterimol/B4: 6.0211	Sterimol/L: 12.6863

Surface and Volume Properties
Accessible surface: 379.421	Positive charged surface: 299.423	Negative charged surface: 79.997	Volume: 176.125
Hydrophobic surface: 233.946	Hydrophilic surface: 145.475

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.