MMsINC Database Search


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MMsINC code: MMs03204324

Type: Ionized
Formula: C₁₃H₂₀N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)C1CC[NH+](CC1)C)C

InChI:

InChI=1/C13H19N5O2/c1-16-6-4-8(5-7-16)10-14-9-11(15-10)17(2)13(20)18(3)12(9)19/h8H,4-7H2,1-3H3,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.5407 kcal/mol

Physical Properties
Molecular Weight: 278.336 g/mol	logS: -0.96161	SlogP: -0.5564	Reactive groups: 0

Topological Properties
Globularity: 0.0616345	Sterimol/B1: 1.969	Sterimol/B2: 3.64041	Sterimol/B3: 3.64154
Sterimol/B4: 7.27873	Sterimol/L: 15.3074

Surface and Volume Properties
Accessible surface: 509.461	Positive charged surface: 431.057	Negative charged surface: 78.4038	Volume: 269.25
Hydrophobic surface: 347.316	Hydrophilic surface: 162.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03204323
PUBCHEM-ZINC05116605