MMsINC Database Search


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MMsINC code: MMs02395587

Type: Neutral
Formula: C₁₅H₁₁N₃

SMILES:

n1ccc(cc1)\C=C/c1c2c(nnc1)cccc2

InChI:

InChI=1/C15H11N3/c1-2-4-15-14(3-1)13(11-17-18-15)6-5-12-7-9-16-10-8-12/h1-11H/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9936 kcal/mol

Physical Properties
Molecular Weight: 233.274 g/mol	logS: -3.26883	SlogP: 3.1952	Reactive groups: 0

Topological Properties
Globularity: 0.0941357	Sterimol/B1: 2.56055	Sterimol/B2: 3.439	Sterimol/B3: 4.29708
Sterimol/B4: 4.74844	Sterimol/L: 13.5772

Surface and Volume Properties
Accessible surface: 428.412	Positive charged surface: 257.494	Negative charged surface: 168.287	Volume: 229.875
Hydrophobic surface: 368.424	Hydrophilic surface: 59.988

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.