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NCID-ZINC01577756

MMsINC code: MMs02235946

Type: Tautomer
Formula: C₇H₉N₃

SMILES:

N1C(CCCC1C#N)C#N

InChI:

InChI=1/C7H9N3/c8-4-6-2-1-3-7(5-9)10-6/h6-7,10H,1-3H2/t6-,7+

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6454 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 135.17 g/mol	logS: -0.86637	SlogP: 0.544268	Reactive groups: 0

Topological Properties
Globularity: 0.207252	Sterimol/B1: 2.44556	Sterimol/B2: 2.84711	Sterimol/B3: 2.96502
Sterimol/B4: 5.48238	Sterimol/L: 10.524

Surface and Volume Properties
Accessible surface: 321.147	Positive charged surface: 196.664	Negative charged surface: 124.483	Volume: 141
Hydrophobic surface: 149.186	Hydrophilic surface: 171.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02235945
NCID-ZINC01577756