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MMsINC code: MMs00092116

Type: Neutral
Formula: C₁₆H₁₉N₆+

SMILES:

[NH2+]=C(Nc1nc(cc(n1)C)C)N1N=CCC1c1ccccc1

InChI:

InChI=1/C16H18N6/c1-11-10-12(2)20-16(19-11)21-15(17)22-14(8-9-18-22)13-6-4-3-5-7-13/h3-7,9-10,14H,8H2,1-2H3,(H2,17,19,20,21)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-36.7725 kcal/mol

Physical Properties
Molecular Weight: 295.37 g/mol	logS: -3.66785	SlogP: 1.14874	Reactive groups: 0

Topological Properties
Globularity: 0.0973074	Sterimol/B1: 2.10436	Sterimol/B2: 2.61408	Sterimol/B3: 5.49081
Sterimol/B4: 8.42564	Sterimol/L: 14.3954

Surface and Volume Properties
Accessible surface: 561.846	Positive charged surface: 387.644	Negative charged surface: 174.202	Volume: 295.875
Hydrophobic surface: 454.185	Hydrophilic surface: 107.661

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

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

MMs00092117
ASINEX-ZINC00205948