MMsINC Database Search


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MMsINC code: MMs02259110

Type: Neutral
Formula: C₈H₁₀N₂O₄

SMILES:

Oc1c(CO)c(cnc1\C=N\O)CO

InChI:

InChI=1/C8H10N2O4/c11-3-5-1-9-7(2-10-14)8(13)6(5)4-12/h1-2,11-14H,3-4H2/b10-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6476 kcal/mol

Physical Properties
Molecular Weight: 198.178 g/mol	logS: 0.71892	SlogP: 0.1127	Reactive groups: 0

Topological Properties
Globularity: 0.0323732	Sterimol/B1: 2.53638	Sterimol/B2: 2.61879	Sterimol/B3: 2.68035
Sterimol/B4: 5.86027	Sterimol/L: 12.0176

Surface and Volume Properties
Accessible surface: 389.157	Positive charged surface: 285.588	Negative charged surface: 103.57	Volume: 172.625
Hydrophobic surface: 123.665	Hydrophilic surface: 265.492

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.