MMsINC Database Search


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MMsINC code: MMs02854511

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)=88.038 kcal/mol

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

Topological Properties
Globularity: 0.0391414	Sterimol/B1: 2.39617	Sterimol/B2: 2.54145	Sterimol/B3: 3.62095
Sterimol/B4: 6.07406	Sterimol/L: 13.8651

Surface and Volume Properties
Accessible surface: 443.37	Positive charged surface: 238.346	Negative charged surface: 205.023	Volume: 200
Hydrophobic surface: 202.205	Hydrophilic surface: 241.165

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.