MMsINC Database Search


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MMsINC code: MMs02403282

Type: Ionized
Formula: C₁₂H₁₈N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC([NH2+]CC2C)C)cc1

InChI:

InChI=1/C12H17N3O2/c1-9-8-14(10(2)7-13-9)11-3-5-12(6-4-11)15(16)17/h3-6,9-10,13H,7-8H2,1-2H3/p+1/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6821 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -2.64833	SlogP: 0.7552	Reactive groups: 0

Topological Properties
Globularity: 0.11002	Sterimol/B1: 2.42621	Sterimol/B2: 2.62726	Sterimol/B3: 3.85723
Sterimol/B4: 7.09291	Sterimol/L: 13.6746

Surface and Volume Properties
Accessible surface: 454.328	Positive charged surface: 291.806	Negative charged surface: 162.522	Volume: 233.125
Hydrophobic surface: 294.855	Hydrophilic surface: 159.473

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02403281
NCID-ZINC04773292