MMsINC Database Search


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MMsINC code: MMs02614180

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1c(cc(nc1C)NCCC#N)-c1cc(cnc1)-c1ccccc1

InChI:

InChI=1/C19H17N5/c1-14-23-18(11-19(24-14)22-9-5-8-20)17-10-16(12-21-13-17)15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,9H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3209 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -4.21046	SlogP: 3.8396	Reactive groups: 0

Topological Properties
Globularity: 0.0061888	Sterimol/B1: 2.02783	Sterimol/B2: 2.3735	Sterimol/B3: 2.51203
Sterimol/B4: 9.59736	Sterimol/L: 18.1551

Surface and Volume Properties
Accessible surface: 600.192	Positive charged surface: 367.59	Negative charged surface: 216.389	Volume: 316.25
Hydrophobic surface: 433.382	Hydrophilic surface: 166.81

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.