MMsINC Database Search


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MMsINC code: MMs02480272

Type: Neutral
Formula: C₉H₁₃N₃O₃

SMILES:

OCc1c[nH+]c(C)c([O-])c1CN(N=O)C

InChI:

InChI=1/C9H13N3O3/c1-6-9(14)8(4-12(2)11-15)7(5-13)3-10-6/h3,13-14H,4-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4837 kcal/mol

Physical Properties
Molecular Weight: 211.221 g/mol	logS: -0.25911	SlogP: 1.09122	Reactive groups: 0

Topological Properties
Globularity: 0.13011	Sterimol/B1: 3.1982	Sterimol/B2: 3.31633	Sterimol/B3: 3.38461
Sterimol/B4: 6.72136	Sterimol/L: 11.0185

Surface and Volume Properties
Accessible surface: 397.101	Positive charged surface: 275.246	Negative charged surface: 121.855	Volume: 193.75
Hydrophobic surface: 266.988	Hydrophilic surface: 130.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
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.