MMsINC Database Search


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MMsINC code: MMs00340365

Type: Tautomer
Formula: C₁₂H₂₃N₃+2

SMILES:

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

InChI:

InChI=1/C12H21N3/c1-3-15(4-2)10-9-13-11-12-7-5-6-8-14-12/h5-8,13H,3-4,9-11H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7063 kcal/mol

Physical Properties
Molecular Weight: 209.337 g/mol	logS: -0.52369	SlogP: -0.6639	Reactive groups: 0

Topological Properties
Globularity: 0.0461447	Sterimol/B1: 2.09847	Sterimol/B2: 2.48884	Sterimol/B3: 4.07051
Sterimol/B4: 5.91484	Sterimol/L: 15.3912

Surface and Volume Properties
Accessible surface: 483.498	Positive charged surface: 385.903	Negative charged surface: 97.5948	Volume: 243.375
Hydrophobic surface: 388.11	Hydrophilic surface: 95.388

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:

MMs00340364
ASINEX-ZINC04478335