MMsINC Database Search


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MMsINC code: MMs03411396

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C1N(c2cccnc2N(c2ncc(cc12)CCC#N)CC)C

InChI:

InChI=1/C17H17N5O/c1-3-22-15-13(10-12(11-20-15)6-4-8-18)17(23)21(2)14-7-5-9-19-16(14)22/h5,7,9-11H,3-4,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.658 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -2.08242	SlogP: 2.68075	Reactive groups: 0

Topological Properties
Globularity: 0.193542	Sterimol/B1: 2.05492	Sterimol/B2: 2.53367	Sterimol/B3: 6.62701
Sterimol/B4: 6.88395	Sterimol/L: 15.8364

Surface and Volume Properties
Accessible surface: 548.412	Positive charged surface: 385.689	Negative charged surface: 162.724	Volume: 297.75
Hydrophobic surface: 391.195	Hydrophilic surface: 157.217

Pharmacophoric Properties
Hydrogen bond donors: 0	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.