MMsINC Database Search


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MMsINC code: MMs02614422

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

n1c(cc(nc1-c1ccccc1)NCCC#N)-c1cccnc1

InChI:

InChI=1/C18H15N5/c19-9-5-11-21-17-12-16(15-8-4-10-20-13-15)22-18(23-17)14-6-2-1-3-7-14/h1-4,6-8,10,12-13H,5,11H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4667 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -4.47745	SlogP: 3.53118	Reactive groups: 0

Topological Properties
Globularity: 0.00752768	Sterimol/B1: 2.37294	Sterimol/B2: 2.37717	Sterimol/B3: 3.48285
Sterimol/B4: 9.58825	Sterimol/L: 16.5606

Surface and Volume Properties
Accessible surface: 569.814	Positive charged surface: 344.783	Negative charged surface: 213.96	Volume: 299.75
Hydrophobic surface: 416.222	Hydrophilic surface: 153.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.