MMsINC Database Search


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MMsINC code: MMs03458843

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9413 kcal/mol

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

Topological Properties
Globularity: 0.0780049	Sterimol/B1: 2.48924	Sterimol/B2: 2.69278	Sterimol/B3: 3.34283
Sterimol/B4: 4.41249	Sterimol/L: 10.9143

Surface and Volume Properties
Accessible surface: 328.439	Positive charged surface: 232.601	Negative charged surface: 95.8382	Volume: 138.125
Hydrophobic surface: 148.147	Hydrophilic surface: 180.292

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.