MMsINC Database Search


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MMsINC code: MMs00274256

Type: Tautomer
Formula: C₁₀H₁₉N₃+2

SMILES:

[NH+](CC[NH2+]Cc1ncccc1)(C)C

InChI:

InChI=1/C10H17N3/c1-13(2)8-7-11-9-10-5-3-4-6-12-10/h3-6,11H,7-9H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1472 kcal/mol

Physical Properties
Molecular Weight: 181.283 g/mol	logS: 0.13073	SlogP: -1.4441	Reactive groups: 0

Topological Properties
Globularity: 0.101726	Sterimol/B1: 2.6252	Sterimol/B2: 3.65178	Sterimol/B3: 3.94006
Sterimol/B4: 4.45089	Sterimol/L: 13.5785

Surface and Volume Properties
Accessible surface: 435.247	Positive charged surface: 377.974	Negative charged surface: 57.2736	Volume: 204.875
Hydrophobic surface: 338.38	Hydrophilic surface: 96.867

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:

MMs00274255
ASINEX-ZINC02518418