MMsINC Database Search


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MMsINC code: MMs00051281

Type: Tautomer
Formula: C₁₁H₁₉N₃+2

SMILES:

[NH2+]1CC[NH+](CC1)CCc1ccncc1

InChI:

InChI=1/C11H17N3/c1-4-12-5-2-11(1)3-8-14-9-6-13-7-10-14/h1-2,4-5,13H,3,6-10H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9351 kcal/mol

Physical Properties
Molecular Weight: 193.294 g/mol	logS: 0.07334	SlogP: -1.91403	Reactive groups: 0

Topological Properties
Globularity: 0.0796102	Sterimol/B1: 2.49995	Sterimol/B2: 2.6357	Sterimol/B3: 3.98775
Sterimol/B4: 4.55857	Sterimol/L: 13.5008

Surface and Volume Properties
Accessible surface: 431.95	Positive charged surface: 381.605	Negative charged surface: 50.3448	Volume: 212.125
Hydrophobic surface: 331.174	Hydrophilic surface: 100.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

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Parent related molecule:

MMs00051280
APOLLO-ZINC02243423