MMsINC Database Search


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MMsINC code: MMs03779520

Type: Neutral
Formula: C₁₁H₁₃N₅O₄

SMILES:

O1C(C=CC1N1C=C(C)C(=O)NC1=O)(CN=[N+]=[N-])CO

InChI:

InChI=1/C11H13N5O4/c1-7-4-16(10(19)14-9(7)18)8-2-3-11(6-17,20-8)5-13-15-12/h2-4,8,17H,5-6H2,1H3,(H,14,18,19)/t8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2153 kcal/mol

Physical Properties
Molecular Weight: 279.256 g/mol	logS: -0.96562	SlogP: 0.3959	Reactive groups: 1

Topological Properties
Globularity: 0.138972	Sterimol/B1: 3.5157	Sterimol/B2: 3.59302	Sterimol/B3: 4.23497
Sterimol/B4: 5.11933	Sterimol/L: 13.7411

Surface and Volume Properties
Accessible surface: 458.497	Positive charged surface: 269.798	Negative charged surface: 188.699	Volume: 235.375
Hydrophobic surface: 225.64	Hydrophilic surface: 232.857

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

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.