MMsINC Database Search


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MMsINC code: MMs00105173

Type: Ionized
Formula: C₁₆H₁₉N₄O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccncc1)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9878 kcal/mol

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

Topological Properties
Globularity: 0.117171	Sterimol/B1: 2.83827	Sterimol/B2: 4.40643	Sterimol/B3: 4.66613
Sterimol/B4: 4.75377	Sterimol/L: 14.4564

Surface and Volume Properties
Accessible surface: 531.398	Positive charged surface: 419.84	Negative charged surface: 111.558	Volume: 286.125
Hydrophobic surface: 441.777	Hydrophilic surface: 89.621

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

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Parent related molecule:

MMs00105172
ASINEX-ZINC00273210