MMsINC Database Search


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MMsINC code: MMs02382097

Type: Ionized
Formula: C₁₁H₁₈N₇O+

SMILES:

OCC[NH+]1CCN(CC1)c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C11H17N7O/c12-9-8-10(14-7-13-9)16-11(15-8)18-3-1-17(2-4-18)5-6-19/h7,19H,1-6H2,(H3,12,13,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2092 kcal/mol

Physical Properties
Molecular Weight: 264.313 g/mol	logS: -1.85303	SlogP: -2.3677	Reactive groups: 0

Topological Properties
Globularity: 0.0608493	Sterimol/B1: 2.57807	Sterimol/B2: 3.03119	Sterimol/B3: 4.22385
Sterimol/B4: 5.44083	Sterimol/L: 15.2014

Surface and Volume Properties
Accessible surface: 487.136	Positive charged surface: 423.496	Negative charged surface: 63.6397	Volume: 246.625
Hydrophobic surface: 225.075	Hydrophilic surface: 262.061

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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:

MMs02382096
NCID-ZINC03953898