MMsINC Database Search


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MMsINC code: MMs02692003

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

[nH]1cc(c2c1cccc2)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C16H13N3/c1-2-6-14-13(5-1)12(9-17-14)10-19-11-18-15-7-3-4-8-16(15)19/h1-9,11,17H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9626 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -3.75639	SlogP: 3.8323	Reactive groups: 0

Topological Properties
Globularity: 0.116406	Sterimol/B1: 2.89873	Sterimol/B2: 2.94331	Sterimol/B3: 4.24831
Sterimol/B4: 5.80597	Sterimol/L: 13.8801

Surface and Volume Properties
Accessible surface: 463.312	Positive charged surface: 266.708	Negative charged surface: 191.896	Volume: 248.75
Hydrophobic surface: 379.943	Hydrophilic surface: 83.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.