MMsINC Database Search


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MMsINC code: MMs02841607

Type: Neutral
Formula: C₁₀H₁₆N₃O+

SMILES:

O=C(Nc1ccc([N+](C)(C)C)cc1)N

InChI:

InChI=1/C10H15N3O/c1-13(2,3)9-6-4-8(5-7-9)12-10(11)14/h4-7H,1-3H3,(H2-,11,12,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2918 kcal/mol

Physical Properties
Molecular Weight: 194.258 g/mol	logS: -1.33121	SlogP: 1.3739	Reactive groups: 0

Topological Properties
Globularity: 0.0769656	Sterimol/B1: 2.31447	Sterimol/B2: 2.80867	Sterimol/B3: 4.66306
Sterimol/B4: 4.79392	Sterimol/L: 12.8231

Surface and Volume Properties
Accessible surface: 406.368	Positive charged surface: 320.662	Negative charged surface: 85.7064	Volume: 197.75
Hydrophobic surface: 228.569	Hydrophilic surface: 177.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.