MMsINC Database Search


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MMsINC code: MMs02635985

Type: Ionized
Formula: C₁₅H₁₉N₆+

SMILES:

[NH2+](C(C)c1ccccc1)CCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C15H18N6/c1-11(12-5-3-2-4-6-12)17-7-8-21-10-20-13-14(16)18-9-19-15(13)21/h2-6,9-11,17H,7-8H2,1H3,(H2,16,18,19)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1076 kcal/mol

Physical Properties
Molecular Weight: 283.359 g/mol	logS: -3.23575	SlogP: 1.095	Reactive groups: 0

Topological Properties
Globularity: 0.0548173	Sterimol/B1: 2.23545	Sterimol/B2: 2.78154	Sterimol/B3: 4.51547
Sterimol/B4: 6.49889	Sterimol/L: 17.542

Surface and Volume Properties
Accessible surface: 554.051	Positive charged surface: 404.934	Negative charged surface: 149.117	Volume: 287.25
Hydrophobic surface: 359.264	Hydrophilic surface: 194.787

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02635984
PUBCHEM-ZINC00158697