MMsINC Database Search


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MMsINC code: MMs03820537

Type: Neutral
Formula: C₁₂H₁₄N₃O₂+

SMILES:

OC(=O)CC[n+]1cc([nH]c1)-c1ccc(N)cc1

InChI:

InChI=1/C12H13N3O2/c13-10-3-1-9(2-4-10)11-7-15(8-14-11)6-5-12(16)17/h1-4,7-8H,5-6,13H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7095 kcal/mol

Physical Properties
Molecular Weight: 232.263 g/mol	logS: -1.85254	SlogP: 1.2925	Reactive groups: 0

Topological Properties
Globularity: 0.0291082	Sterimol/B1: 2.86839	Sterimol/B2: 2.96483	Sterimol/B3: 3.12365
Sterimol/B4: 5.18392	Sterimol/L: 15.9376

Surface and Volume Properties
Accessible surface: 460.633	Positive charged surface: 324.427	Negative charged surface: 136.206	Volume: 221.375
Hydrophobic surface: 231.444	Hydrophilic surface: 229.189

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