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MMsINC code: MMs03782856

Type: Neutral
Formula: C₁₀H₁₂N₆O₄

SMILES:

O1C(CNC=O)C(N=[N+]=[N-])CC1N1C=CC(=O)NC1=O

InChI:

InChI=1/C10H12N6O4/c11-15-14-6-3-9(20-7(6)4-12-5-17)16-2-1-8(18)13-10(16)19/h1-2,5-7,9H,3-4H2,(H,12,17)(H,13,18,19)/t6-,7+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8663 kcal/mol

Physical Properties
Molecular Weight: 280.244 g/mol	logS: -0.91601	SlogP: -0.4082	Reactive groups: 1

Topological Properties
Globularity: 0.15932	Sterimol/B1: 3.07188	Sterimol/B2: 3.93917	Sterimol/B3: 4.37607
Sterimol/B4: 7.32564	Sterimol/L: 13.2709

Surface and Volume Properties
Accessible surface: 473.344	Positive charged surface: 269.983	Negative charged surface: 203.361	Volume: 230.875
Hydrophobic surface: 190.965	Hydrophilic surface: 282.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.