MMsINC Database Search


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MMsINC code: MMs02395585

Type: Neutral
Formula: C₁₅H₁₁N₃

SMILES:

n1ccccc1\C=C/c1c2c(nnc1)cccc2

InChI:

InChI=1/C15H11N3/c1-2-7-15-14(6-1)12(11-17-18-15)8-9-13-5-3-4-10-16-13/h1-11H/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4082 kcal/mol

Physical Properties
Molecular Weight: 233.274 g/mol	logS: -3.1083	SlogP: 3.1952	Reactive groups: 0

Topological Properties
Globularity: 0.104002	Sterimol/B1: 2.11884	Sterimol/B2: 3.5651	Sterimol/B3: 4.81186
Sterimol/B4: 4.81212	Sterimol/L: 13.4084

Surface and Volume Properties
Accessible surface: 437.104	Positive charged surface: 244.958	Negative charged surface: 188.739	Volume: 232.875
Hydrophobic surface: 389.858	Hydrophilic surface: 47.246

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.