MMsINC Database Search


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MMsINC code: MMs02288656

Type: Ionized
Formula: C₁₀H₁₅N₂O+

SMILES:

O=C(CC[NH+](C)C)c1cccnc1

InChI:

InChI=1/C10H14N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-4,6,8H,5,7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8273 kcal/mol

Physical Properties
Molecular Weight: 179.243 g/mol	logS: -0.18707	SlogP: -0.2011	Reactive groups: 0

Topological Properties
Globularity: 0.0434568	Sterimol/B1: 2.28229	Sterimol/B2: 2.9576	Sterimol/B3: 3.6964
Sterimol/B4: 4.23196	Sterimol/L: 13.5792

Surface and Volume Properties
Accessible surface: 409.506	Positive charged surface: 331.071	Negative charged surface: 78.4345	Volume: 192.625
Hydrophobic surface: 301.757	Hydrophilic surface: 107.749

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02288655
NCID-ZINC01648513