MMsINC Database Search


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MMsINC code: MMs00612589

Type: Neutral
Formula: C₁₈H₁₅N₃

SMILES:

n1c2c(nc3n(c4c(c13)cccc4C)CC=C)cccc2

InChI:

InChI=1/C18H15N3/c1-3-11-21-17-12(2)7-6-8-13(17)16-18(21)20-15-10-5-4-9-14(15)19-16/h3-10H,1,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.351 kcal/mol

Physical Properties
Molecular Weight: 273.339 g/mol	logS: -5.04979	SlogP: 4.49852	Reactive groups: 0

Topological Properties
Globularity: 0.0385729	Sterimol/B1: 2.33016	Sterimol/B2: 3.81314	Sterimol/B3: 5.44481
Sterimol/B4: 5.96352	Sterimol/L: 14.114

Surface and Volume Properties
Accessible surface: 503.447	Positive charged surface: 285.747	Negative charged surface: 212.389	Volume: 277.375
Hydrophobic surface: 412.066	Hydrophilic surface: 91.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.