MMsINC Database Search


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MMsINC code: MMs03365722

Type: Neutral
Formula: C₉H₁₀N₄O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N/N1C(CNC1=O)C

InChI:

InChI=1/C9H10N4O4/c1-6-4-10-9(14)12(6)11-5-7-2-3-8(17-7)13(15)16/h2-3,5-6H,4H2,1H3,(H,10,14)/b11-5-/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7209 kcal/mol

Physical Properties
Molecular Weight: 238.203 g/mol	logS: -2.83459	SlogP: 0.9354	Reactive groups: 0

Topological Properties
Globularity: 0.139827	Sterimol/B1: 2.22587	Sterimol/B2: 4.12015	Sterimol/B3: 4.95938
Sterimol/B4: 5.41407	Sterimol/L: 11.3049

Surface and Volume Properties
Accessible surface: 410.198	Positive charged surface: 237.259	Negative charged surface: 172.939	Volume: 200
Hydrophobic surface: 207.013	Hydrophilic surface: 203.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.