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MMsINC code: MMs01737868

Type: Neutral
Formula: C₈H₈N₄O₄

SMILES:

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

InChI:

InChI=1/C8H8N4O4/c1-11-7(15)5-6(10-8(11)16)9-3-12(5)2-4(13)14/h3H,2H2,1H3,(H,10,16)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.8388 kcal/mol

Physical Properties
Molecular Weight: 224.176 g/mol	logS: -0.79016	SlogP: -0.1484	Reactive groups: 0

Topological Properties
Globularity: 0.0763583	Sterimol/B1: 2.36807	Sterimol/B2: 2.76934	Sterimol/B3: 3.46157
Sterimol/B4: 6.15593	Sterimol/L: 11.2131

Surface and Volume Properties
Accessible surface: 386.818	Positive charged surface: 268.875	Negative charged surface: 117.944	Volume: 180.75
Hydrophobic surface: 157.562	Hydrophilic surface: 229.256

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

MMs01737869
IBS-ZINC00489479