MMsINC Database Search


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MMsINC code: MMs01595423

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

OCCNc1nc2c(n1Cc1ccc(cc1)C#N)cccc2

InChI:

InChI=1/C17H16N4O/c18-11-13-5-7-14(8-6-13)12-21-16-4-2-1-3-15(16)20-17(21)19-9-10-22/h1-8,22H,9-10,12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3511 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -4.01308	SlogP: 2.62688	Reactive groups: 0

Topological Properties
Globularity: 0.134295	Sterimol/B1: 2.87561	Sterimol/B2: 3.1304	Sterimol/B3: 4.66218
Sterimol/B4: 10.1975	Sterimol/L: 13.3005

Surface and Volume Properties
Accessible surface: 541.19	Positive charged surface: 339.037	Negative charged surface: 202.153	Volume: 290.25
Hydrophobic surface: 368.296	Hydrophilic surface: 172.894

Pharmacophoric Properties
Hydrogen bond donors: 2	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.