MMsINC Database Search


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MMsINC code: MMs00715120

Type: Ionized
Formula: C₁₆H₁₉N₄O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1cccnc1)c1cccnc1

InChI:

InChI=1/C16H18N4O/c21-16(15-4-2-6-18-12-15)20-9-7-19(8-10-20)13-14-3-1-5-17-11-14/h1-6,11-12H,7-10,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6741 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -0.69898	SlogP: 0.2839	Reactive groups: 0

Topological Properties
Globularity: 0.0914526	Sterimol/B1: 2.69107	Sterimol/B2: 3.40642	Sterimol/B3: 4.68047
Sterimol/B4: 5.69244	Sterimol/L: 15.1272

Surface and Volume Properties
Accessible surface: 533.532	Positive charged surface: 404.562	Negative charged surface: 128.97	Volume: 285.125
Hydrophobic surface: 441.574	Hydrophilic surface: 91.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00715119
CHEMBRIDGE-ZINC02749742