MMsINC Database Search


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MMsINC code: MMs00058874

Type: Neutral
Formula: C₉H₁₂N₅O₄-

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C(=O)NC(=O)C[CH-]1

InChI:

InChI=1/C9H12N5O4/c10-13-12-5-3-8(18-6(5)4-15)14-2-1-7(16)11-9(14)17/h2,5-6,8,15H,1,3-4H2,(H,11,16,17)/q-1/t5-,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0213 kcal/mol

Physical Properties
Molecular Weight: 254.226 g/mol	logS: -0.23551	SlogP: -0.12371	Reactive groups: 1

Topological Properties
Globularity: 0.154234	Sterimol/B1: 3.07111	Sterimol/B2: 4.11237	Sterimol/B3: 4.84165
Sterimol/B4: 5.3963	Sterimol/L: 12.0793

Surface and Volume Properties
Accessible surface: 441.821	Positive charged surface: 237.396	Negative charged surface: 204.425	Volume: 209.875
Hydrophobic surface: 173.491	Hydrophilic surface: 268.33

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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.