MMsINC Database Search


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MMsINC code: MMs02680910

Type: Neutral
Formula: C₁₈H₁₅N₃

SMILES:

n1c2c(cccc2C)c(N)c2cc3c(nc12)cc(cc3)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3755 kcal/mol

Physical Properties
Molecular Weight: 273.339 g/mol	logS: -6.47353	SlogP: 4.13524	Reactive groups: 0

Topological Properties
Globularity: 0.00607711	Sterimol/B1: 2.51231	Sterimol/B2: 2.51437	Sterimol/B3: 3.49862
Sterimol/B4: 6.26152	Sterimol/L: 15.5481

Surface and Volume Properties
Accessible surface: 500.784	Positive charged surface: 289.552	Negative charged surface: 194.853	Volume: 272.25
Hydrophobic surface: 412.597	Hydrophilic surface: 88.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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.