MMsINC Database Search


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MMsINC code: MMs00630427

Type: Ionized
Formula: C₁₁H₁₇N₆O+

SMILES:

O1CC[NH+](CC1)CCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H16N6O/c12-10-9-11(14-7-13-10)17(8-15-9)2-1-16-3-5-18-6-4-16/h7-8H,1-6H2,(H2,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0365 kcal/mol

Physical Properties
Molecular Weight: 249.298 g/mol	logS: -1.56307	SlogP: -1.41	Reactive groups: 0

Topological Properties
Globularity: 0.0863369	Sterimol/B1: 2.55685	Sterimol/B2: 3.339	Sterimol/B3: 3.50078
Sterimol/B4: 6.72408	Sterimol/L: 14.4527

Surface and Volume Properties
Accessible surface: 473.149	Positive charged surface: 409.615	Negative charged surface: 63.5339	Volume: 237
Hydrophobic surface: 280.333	Hydrophilic surface: 192.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00630426
CHEMBRIDGE-ZINC00502635