MMsINC Database Search


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MMsINC code: MMs03512903

Type: Ionized
Formula: C₁₂H₁₈N₃O+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1cccnc1

InChI:

InChI=1/C12H17N3O/c1-2-14-6-8-15(9-7-14)12(16)11-4-3-5-13-10-11/h3-5,10H,2,6-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6558 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -0.51643	SlogP: -0.5578	Reactive groups: 0

Topological Properties
Globularity: 0.101328	Sterimol/B1: 2.392	Sterimol/B2: 3.48148	Sterimol/B3: 3.6695
Sterimol/B4: 5.83239	Sterimol/L: 14.0757

Surface and Volume Properties
Accessible surface: 448.762	Positive charged surface: 350.114	Negative charged surface: 98.6476	Volume: 231
Hydrophobic surface: 350.317	Hydrophilic surface: 98.445

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

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Parent related molecule:

MMs03512902
PUBCHEM-ZINC06046611