MMsINC Database Search


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MMsINC code: MMs03775216

Type: Ionized
Formula: C₁₀H₁₄N₃O₂+

SMILES:

O=C([O-])C([NH3+])Cc1ccc(cc1)C(=[NH2+])N

InChI:

InChI=1/C10H13N3O2/c11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H3,12,13)(H,14,15)/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3453 kcal/mol

Physical Properties
Molecular Weight: 208.241 g/mol	logS: -1.77166	SlogP: -3.94613	Reactive groups: 0

Topological Properties
Globularity: 0.0826258	Sterimol/B1: 2.13668	Sterimol/B2: 2.57536	Sterimol/B3: 4.3126
Sterimol/B4: 4.35881	Sterimol/L: 13.5156

Surface and Volume Properties
Accessible surface: 420.427	Positive charged surface: 278.478	Negative charged surface: 141.949	Volume: 198.75
Hydrophobic surface: 161.284	Hydrophilic surface: 259.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs03775215
PUBCHEM-ZINC06506134