MMsINC Database Search


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MMsINC code: MMs02456735

Type: Ionized
Formula: C₁₃H₁₇N₄O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1[nH]nc(c1)CCC[NH2+]C

InChI:

InChI=1/C13H16N4O2/c1-14-8-2-3-11-9-13(16-15-11)10-4-6-12(7-5-10)17(18)19/h4-7,9,14H,2-3,8H2,1H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3064 kcal/mol

Physical Properties
Molecular Weight: 261.305 g/mol	logS: -3.1386	SlogP: 1.11067	Reactive groups: 0

Topological Properties
Globularity: 0.0425486	Sterimol/B1: 2.3547	Sterimol/B2: 3.58765	Sterimol/B3: 3.90091
Sterimol/B4: 4.50451	Sterimol/L: 18.0937

Surface and Volume Properties
Accessible surface: 518.149	Positive charged surface: 338.073	Negative charged surface: 180.076	Volume: 253.25
Hydrophobic surface: 320.764	Hydrophilic surface: 197.385

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

MMs02456734
NCID-ZINC05373443