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MMsINC code: MMs02260628

Type: Ionized
Formula: C₉H₁₂N₃O₂+

SMILES:

O=C(N)c1cc(NC(=O)C[NH3+])ccc1

InChI:

InChI=1/C9H11N3O2/c10-5-8(13)12-7-3-1-2-6(4-7)9(11)14/h1-4H,5,10H2,(H2,11,14)(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1482 kcal/mol

Physical Properties
Molecular Weight: 194.214 g/mol	logS: -1.50606	SlogP: -1.0341	Reactive groups: 0

Topological Properties
Globularity: 0.0141473	Sterimol/B1: 2.2644	Sterimol/B2: 2.44507	Sterimol/B3: 2.50495
Sterimol/B4: 6.46753	Sterimol/L: 13.1166

Surface and Volume Properties
Accessible surface: 406.131	Positive charged surface: 281.295	Negative charged surface: 124.837	Volume: 184.875
Hydrophobic surface: 170.047	Hydrophilic surface: 236.084

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02260627
NCID-ZINC01609446