MMsINC Database Search


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MMsINC code: MMs00630453

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1n(c(\N=C\N2CCCCC2)c(c1)C#N)-c1ccc(cc1)C

InChI:

InChI=1/C17H19N5/c1-14-5-7-16(8-6-14)22-17(15(11-18)12-20-22)19-13-21-9-3-2-4-10-21/h5-8,12-13H,2-4,9-10H2,1H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.85 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -3.5162	SlogP: 3.1981	Reactive groups: 0

Topological Properties
Globularity: 0.0889549	Sterimol/B1: 2.29935	Sterimol/B2: 3.76483	Sterimol/B3: 3.88929
Sterimol/B4: 9.6482	Sterimol/L: 14.0243

Surface and Volume Properties
Accessible surface: 559.673	Positive charged surface: 373.071	Negative charged surface: 186.602	Volume: 297.375
Hydrophobic surface: 457.315	Hydrophilic surface: 102.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.