MMsINC Database Search


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MMsINC code: MMs02199913

Type: Neutral
Formula: C₁₀H₁₄N₃O₂+

SMILES:

O=C(N)c1ccc[n+](c1)CC(=O)N(C)C

InChI:

InChI=1/C10H13N3O2/c1-12(2)9(14)7-13-5-3-4-8(6-13)10(11)15/h3-6H,7H2,1-2H3,(H-,11,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2529 kcal/mol

Physical Properties
Molecular Weight: 208.241 g/mol	logS: -0.31506	SlogP: -0.5724	Reactive groups: 0

Topological Properties
Globularity: 0.0968011	Sterimol/B1: 2.18765	Sterimol/B2: 3.60145	Sterimol/B3: 4.66775
Sterimol/B4: 5.15586	Sterimol/L: 13.0607

Surface and Volume Properties
Accessible surface: 422.389	Positive charged surface: 326.349	Negative charged surface: 96.0399	Volume: 203.625
Hydrophobic surface: 264.107	Hydrophilic surface: 158.282

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.