MMsINC Database Search


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MMsINC code: MMs01733497

Type: Ionized
Formula: C₁₃H₁₉N₄O+

SMILES:

O(C)c1cc2nc([nH]c2cc1)N1CC[NH+](CC1)C

InChI:

InChI=1/C13H18N4O/c1-16-5-7-17(8-6-16)13-14-11-4-3-10(18-2)9-12(11)15-13/h3-4,9H,5-8H2,1-2H3,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.733 kcal/mol

Physical Properties
Molecular Weight: 247.322 g/mol	logS: -2.40645	SlogP: -0.0938	Reactive groups: 0

Topological Properties
Globularity: 0.0421157	Sterimol/B1: 2.46813	Sterimol/B2: 3.30484	Sterimol/B3: 4.62641
Sterimol/B4: 4.66985	Sterimol/L: 16.357

Surface and Volume Properties
Accessible surface: 494.11	Positive charged surface: 415.367	Negative charged surface: 78.7431	Volume: 249.5
Hydrophobic surface: 380.389	Hydrophilic surface: 113.721

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01733496
IBS-ZINC00240898