MMsINC Database Search


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MMsINC code: MMs02643232

Type: Neutral
Formula: C₁₈H₁₅N₃

SMILES:

[nH]1ncc2cc(NCc3cc4c(cc3)cccc4)ccc12

InChI:

InChI=1/C18H15N3/c1-2-4-15-9-13(5-6-14(15)3-1)11-19-17-7-8-18-16(10-17)12-20-21-18/h1-10,12,19H,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8337 kcal/mol

Physical Properties
Molecular Weight: 273.339 g/mol	logS: -5.10984	SlogP: 4.5946	Reactive groups: 0

Topological Properties
Globularity: 0.0698332	Sterimol/B1: 3.16618	Sterimol/B2: 3.4684	Sterimol/B3: 3.76597
Sterimol/B4: 4.51149	Sterimol/L: 17.2736

Surface and Volume Properties
Accessible surface: 531.495	Positive charged surface: 306.452	Negative charged surface: 208.016	Volume: 275.25
Hydrophobic surface: 452.102	Hydrophilic surface: 79.393

Pharmacophoric Properties
Hydrogen bond donors: 3	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.