MMsINC Database Search


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MMsINC code: MMs02069586

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(N1CCCCC1)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C18H17N3O/c22-18(21-11-4-1-5-12-21)13-7-6-10-16-17(13)20-15-9-3-2-8-14(15)19-16/h2-3,6-10H,1,4-5,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6429 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.29385	SlogP: 3.4091	Reactive groups: 0

Topological Properties
Globularity: 0.0876398	Sterimol/B1: 3.29551	Sterimol/B2: 3.50657	Sterimol/B3: 4.53566
Sterimol/B4: 7.2524	Sterimol/L: 14.5633

Surface and Volume Properties
Accessible surface: 520.912	Positive charged surface: 337.982	Negative charged surface: 182.93	Volume: 285
Hydrophobic surface: 452.04	Hydrophilic surface: 68.872

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.