MMsINC Database Search


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MMsINC code: MMs00459199

Type: Neutral
Formula: C₁₀H₁₁N₃O₄

SMILES:

O=CN(C)c1cc([N+](=O)[O-])ccc1N(C=O)C

InChI:

InChI=1/C10H11N3O4/c1-11(6-14)9-4-3-8(13(16)17)5-10(9)12(2)7-15/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8358 kcal/mol

Physical Properties
Molecular Weight: 237.215 g/mol	logS: -2.15987	SlogP: 0.78	Reactive groups: 0

Topological Properties
Globularity: 0.227522	Sterimol/B1: 2.68023	Sterimol/B2: 2.77126	Sterimol/B3: 4.80559
Sterimol/B4: 6.19468	Sterimol/L: 11.6733

Surface and Volume Properties
Accessible surface: 416.577	Positive charged surface: 238.651	Negative charged surface: 177.926	Volume: 209.375
Hydrophobic surface: 239.886	Hydrophilic surface: 176.691

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.