MMsINC Database Search


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MMsINC code: MMs02315176

Type: Tautomer
Formula: C₁₀H₁₁N₃O

SMILES:

O=C1NCCC(=N)N1c1ccccc1

InChI:

InChI=1/C10H11N3O/c11-9-6-7-12-10(14)13(9)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,14)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0244 kcal/mol

Physical Properties
Molecular Weight: 189.218 g/mol	logS: -1.94103	SlogP: 1.58357	Reactive groups: 0

Topological Properties
Globularity: 0.164304	Sterimol/B1: 3.12811	Sterimol/B2: 3.3987	Sterimol/B3: 3.58256
Sterimol/B4: 3.66934	Sterimol/L: 12.0178

Surface and Volume Properties
Accessible surface: 383.923	Positive charged surface: 243.049	Negative charged surface: 140.874	Volume: 180.375
Hydrophobic surface: 275.993	Hydrophilic surface: 107.93

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02315175
NCID-ZINC01681199