MMsINC Database Search


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MMsINC code: MMs00424788

Type: Ionized
Formula: C₁₁H₁₆N₃+

SMILES:

[NH2+](CCCc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C11H15N3/c1-12-8-4-7-11-13-9-5-2-3-6-10(9)14-11/h2-3,5-6,12H,4,7-8H2,1H3,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4346 kcal/mol

Physical Properties
Molecular Weight: 190.27 g/mol	logS: -1.61575	SlogP: 0.68867	Reactive groups: 0

Topological Properties
Globularity: 0.0181468	Sterimol/B1: 2.37458	Sterimol/B2: 2.42472	Sterimol/B3: 3.85005
Sterimol/B4: 4.09236	Sterimol/L: 15.3342

Surface and Volume Properties
Accessible surface: 439.881	Positive charged surface: 344.058	Negative charged surface: 95.8235	Volume: 206.25
Hydrophobic surface: 336.275	Hydrophilic surface: 103.606

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:

MMs00424786
ASINEX-ZINC04992656