MMsINC Database Search


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MMsINC code: MMs00330183

Type: Ionized
Formula: C₁₁H₁₆N₃+

SMILES:

[NH3+]CCCc1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C11H15N3/c1-8-4-5-9-10(7-8)14-11(13-9)3-2-6-12/h4-5,7H,2-3,6,12H2,1H3,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1387 kcal/mol

Physical Properties
Molecular Weight: 190.27 g/mol	logS: -2.01409	SlogP: 1.04579	Reactive groups: 0

Topological Properties
Globularity: 0.0190107	Sterimol/B1: 2.38174	Sterimol/B2: 2.43184	Sterimol/B3: 2.52082
Sterimol/B4: 5.8024	Sterimol/L: 14.6832

Surface and Volume Properties
Accessible surface: 435.89	Positive charged surface: 336.337	Negative charged surface: 99.5533	Volume: 203.5
Hydrophobic surface: 314.349	Hydrophilic surface: 121.541

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:

MMs00330181
ASINEX-ZINC04385482