MMsINC Database Search


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MMsINC code: MMs02964617

Type: Ionized
Formula: C₁₄H₁₈N₃O+

SMILES:

O(CC[NH2+]C)c1nc(nc(c1)C)-c1ccccc1

InChI:

InChI=1/C14H17N3O/c1-11-10-13(18-9-8-15-2)17-14(16-11)12-6-4-3-5-7-12/h3-7,10,15H,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5515 kcal/mol

Physical Properties
Molecular Weight: 244.318 g/mol	logS: -3.39098	SlogP: 1.02402	Reactive groups: 0

Topological Properties
Globularity: 0.0308343	Sterimol/B1: 2.01316	Sterimol/B2: 2.95473	Sterimol/B3: 3.03208
Sterimol/B4: 9.55038	Sterimol/L: 15.2927

Surface and Volume Properties
Accessible surface: 518.33	Positive charged surface: 378.869	Negative charged surface: 134.578	Volume: 256.75
Hydrophobic surface: 426.411	Hydrophilic surface: 91.919

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:

MMs02964616
PUBCHEM-ZINC02947353