MMsINC Database Search


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MMsINC code: MMs01223646

Type: Neutral
Formula: C₁₁H₁₉N₅+2

SMILES:

[NH2+]=C(Nc1ccc(cc1)C(C)C)NC(=[NH2+])N

InChI:

InChI=1/C11H17N5/c1-7(2)8-3-5-9(6-4-8)15-11(14)16-10(12)13/h3-7H,1-2H3,(H6,12,13,14,15,16)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-84.6768 kcal/mol

Physical Properties
Molecular Weight: 221.308 g/mol	logS: -3.61981	SlogP: -1.9996	Reactive groups: 0

Topological Properties
Globularity: 0.0619398	Sterimol/B1: 2.17311	Sterimol/B2: 3.57651	Sterimol/B3: 4.5118
Sterimol/B4: 4.8707	Sterimol/L: 14.7392

Surface and Volume Properties
Accessible surface: 475.696	Positive charged surface: 363.843	Negative charged surface: 111.853	Volume: 232.125
Hydrophobic surface: 221.87	Hydrophilic surface: 253.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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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Ions/Tautomers related molecules

MMs01223648
ENAMINE-ZINC00089392