MMsINC Database Search


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MMsINC code: MMs03458847

Type: Neutral
Formula: C₆H₈N₃O₂-

SMILES:

OC(=O)C([NH-])Cc1[nH]cnc1

InChI:

InChI=1/C6H8N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5,7H,1H2,(H,8,9)(H,10,11)/q-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5372 kcal/mol

Physical Properties
Molecular Weight: 154.149 g/mol	logS: 0.11136	SlogP: -0.31173	Reactive groups: 0

Topological Properties
Globularity: 0.0802129	Sterimol/B1: 2.45001	Sterimol/B2: 3.00527	Sterimol/B3: 3.06031
Sterimol/B4: 4.91291	Sterimol/L: 11.1836

Surface and Volume Properties
Accessible surface: 327.867	Positive charged surface: 229.909	Negative charged surface: 97.9576	Volume: 137.875
Hydrophobic surface: 149.154	Hydrophilic surface: 178.713

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 1	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.