MMsINC Database Search


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MMsINC code: MMs00551051

Type: Neutral
Formula: C₂₁H₁₃N₃

SMILES:

n1c/2c(nc3c1cccc3)-c1c(cccc1)\C\2=N\c1ccccc1

InChI:

InChI=1/C21H13N3/c1-2-8-14(9-3-1)22-19-15-10-4-5-11-16(15)20-21(19)24-18-13-7-6-12-17(18)23-20/h1-13H/b22-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.173 kcal/mol

Physical Properties
Molecular Weight: 307.356 g/mol	logS: -5.57812	SlogP: 4.7793	Reactive groups: 0

Topological Properties
Globularity: 0.0344099	Sterimol/B1: 2.92474	Sterimol/B2: 2.94374	Sterimol/B3: 3.0165
Sterimol/B4: 9.72571	Sterimol/L: 13.4548

Surface and Volume Properties
Accessible surface: 538.816	Positive charged surface: 291.645	Negative charged surface: 241.481	Volume: 298.625
Hydrophobic surface: 483.907	Hydrophilic surface: 54.909

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: 0

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Ions/Tautomers related molecules: no related molecules available.