MMsINC Database Search


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MMsINC code: MMs03525650

Type: Neutral
Formula: C₁₃H₂₀N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCCC)NCC=C)C

InChI:

InChI=1/C13H19N5O2/c1-4-6-8-18-9-10(15-12(18)14-7-5-2)17(3)13(20)16-11(9)19/h5H,2,4,6-8H2,1,3H3,(H2,14,15,16,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-29.3959 kcal/mol

Physical Properties
Molecular Weight: 278.336 g/mol	logS: -2.70856	SlogP: 1.2662	Reactive groups: 0

Topological Properties
Globularity: 0.087321	Sterimol/B1: 2.11415	Sterimol/B2: 2.11462	Sterimol/B3: 4.166
Sterimol/B4: 9.68131	Sterimol/L: 13.0441

Surface and Volume Properties
Accessible surface: 532.723	Positive charged surface: 389.688	Negative charged surface: 143.035	Volume: 271
Hydrophobic surface: 293.102	Hydrophilic surface: 239.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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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Ions/Tautomers related molecules: no related molecules available.