MMsINC Database Search


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MMsINC code: MMs03887915

Type: Ionized
Formula: C₁₃H₁₆N₃O₂+

SMILES:

o1cccc1C[NH2+]CCNC(=O)c1cccnc1

InChI:

InChI=1/C13H15N3O2/c17-13(11-3-1-5-14-9-11)16-7-6-15-10-12-4-2-8-18-12/h1-5,8-9,15H,6-7,10H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5094 kcal/mol

Physical Properties
Molecular Weight: 246.29 g/mol	logS: -1.53489	SlogP: 0.4344	Reactive groups: 0

Topological Properties
Globularity: 0.0430318	Sterimol/B1: 2.43751	Sterimol/B2: 2.8346	Sterimol/B3: 4.19628
Sterimol/B4: 4.44999	Sterimol/L: 17.9945

Surface and Volume Properties
Accessible surface: 508.602	Positive charged surface: 344.594	Negative charged surface: 164.008	Volume: 246.75
Hydrophobic surface: 406.154	Hydrophilic surface: 102.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03887914
PUBCHEM-ZINC06883710