MMsINC Database Search


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MMsINC code: MMs01995884

Type: Neutral
Formula: C₁₆H₁₁N₃

SMILES:

n1c2c(nc3n(c4c(c13)cccc4)C=C)cccc2

InChI:

InChI=1/C16H11N3/c1-2-19-14-10-6-3-7-11(14)15-16(19)18-13-9-5-4-8-12(13)17-15/h2-10H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5666 kcal/mol

Physical Properties
Molecular Weight: 245.285 g/mol	logS: -4.65607	SlogP: 3.8382	Reactive groups: 0

Topological Properties
Globularity: 0.012004	Sterimol/B1: 2.23683	Sterimol/B2: 2.539	Sterimol/B3: 3.04749
Sterimol/B4: 8.07472	Sterimol/L: 14.0434

Surface and Volume Properties
Accessible surface: 457.092	Positive charged surface: 247.846	Negative charged surface: 204.164	Volume: 241.375
Hydrophobic surface: 384.853	Hydrophilic surface: 72.239

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.