MMsINC Database Search


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MMsINC code: MMs02213072

Type: Neutral
Formula: C₁₆H₁₁N₃

SMILES:

[nH]1nc(c2c1c1c(cc2)cccc1)-c1ccncc1

InChI:

InChI=1/C16H11N3/c1-2-4-13-11(3-1)5-6-14-15(18-19-16(13)14)12-7-9-17-10-8-12/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0448 kcal/mol

Physical Properties
Molecular Weight: 245.285 g/mol	logS: -4.68252	SlogP: 3.7781	Reactive groups: 0

Topological Properties
Globularity: 0.0170211	Sterimol/B1: 2.48829	Sterimol/B2: 2.82449	Sterimol/B3: 3.80119
Sterimol/B4: 4.84656	Sterimol/L: 14.6674

Surface and Volume Properties
Accessible surface: 458.16	Positive charged surface: 263.961	Negative charged surface: 177.568	Volume: 239.125
Hydrophobic surface: 388.707	Hydrophilic surface: 69.453

Pharmacophoric Properties
Hydrogen bond donors: 2	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.