MMsINC Database Search


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MMsINC code: MMs01620223

Type: Ionized
Formula: C₁₆H₁₉N₆+

SMILES:

[NH2+]=C(NC(Nc1cc2c3c(n(c2cc1)CC)cccc3)=N)N

InChI:

InChI=1/C16H18N6/c1-2-22-13-6-4-3-5-11(13)12-9-10(7-8-14(12)22)20-16(19)21-15(17)18/h3-9H,2H2,1H3,(H6,17,18,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-77.0518 kcal/mol

Physical Properties
Molecular Weight: 295.37 g/mol	logS: -4.49764	SlogP: 1.09087	Reactive groups: 0

Topological Properties
Globularity: 0.0271338	Sterimol/B1: 2.14267	Sterimol/B2: 2.6597	Sterimol/B3: 3.58116
Sterimol/B4: 8.12983	Sterimol/L: 16.1108

Surface and Volume Properties
Accessible surface: 550.021	Positive charged surface: 363.528	Negative charged surface: 175.195	Volume: 293.5
Hydrophobic surface: 328.118	Hydrophilic surface: 221.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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:

MMs01620221
ENAMINE-ZINC05524883