MMsINC Database Search


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MMsINC code: MMs02162606

Type: Ionized
Formula: C₁₁H₁₄N₃+

SMILES:

[NH2+](Cc1ccc(-n2ccnc2)cc1)C

InChI:

InChI=1/C11H13N3/c1-12-8-10-2-4-11(5-3-10)14-7-6-13-9-14/h2-7,9,12H,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1698 kcal/mol

Physical Properties
Molecular Weight: 188.254 g/mol	logS: -1.42308	SlogP: 0.8319	Reactive groups: 0

Topological Properties
Globularity: 0.0335489	Sterimol/B1: 2.4986	Sterimol/B2: 3.27497	Sterimol/B3: 3.49197
Sterimol/B4: 3.8435	Sterimol/L: 14.4008

Surface and Volume Properties
Accessible surface: 420.901	Positive charged surface: 310.359	Negative charged surface: 110.542	Volume: 202.25
Hydrophobic surface: 315.876	Hydrophilic surface: 105.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02162604
MAYBRIDGE-ZINC04262692