MMsINC Database Search


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MMsINC code: MMs03365700

Type: Neutral
Formula: C₉H₁₀N₄O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N/N1CC(NC1=O)C

InChI:

InChI=1/C9H10N4O4/c1-6-5-12(9(14)11-6)10-4-7-2-3-8(17-7)13(15)16/h2-4,6H,5H2,1H3,(H,11,14)/b10-4-/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.542 kcal/mol

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

Topological Properties
Globularity: 0.1565	Sterimol/B1: 2.51149	Sterimol/B2: 4.12563	Sterimol/B3: 4.60545
Sterimol/B4: 5.86783	Sterimol/L: 10.6359

Surface and Volume Properties
Accessible surface: 397.419	Positive charged surface: 233.98	Negative charged surface: 163.439	Volume: 198.5
Hydrophobic surface: 202.331	Hydrophilic surface: 195.088

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.