MMsINC Database Search


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MMsINC code: MMs03243502

Type: Ionized
Formula: C₉H₁₄N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(NCC([NH3+])C)cc1

InChI:

InChI=1/C9H13N3O2/c1-7(10)6-11-8-2-4-9(5-3-8)12(13)14/h2-5,7,11H,6,10H2,1H3/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5192 kcal/mol

Physical Properties
Molecular Weight: 196.23 g/mol	logS: -1.96575	SlogP: 0.6371	Reactive groups: 0

Topological Properties
Globularity: 0.0489192	Sterimol/B1: 2.62859	Sterimol/B2: 2.87872	Sterimol/B3: 3.30309
Sterimol/B4: 4.66919	Sterimol/L: 14.0995

Surface and Volume Properties
Accessible surface: 416.891	Positive charged surface: 251.511	Negative charged surface: 165.379	Volume: 190.125
Hydrophobic surface: 238.652	Hydrophilic surface: 178.239

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

MMs03243501
PUBCHEM-ZINC05336157