MMsINC Database Search


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MMsINC code: MMs00556647

Type: Neutral
Formula: C₁₇H₁₁N₇

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C\c1ccc(cc1)C#N)cccc2

InChI:

InChI=1/C17H11N7/c18-9-11-5-7-12(8-6-11)10-19-23-17-21-16-15(22-24-17)13-3-1-2-4-14(13)20-16/h1-8,10H,(H2,20,21,23,24)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.732 kcal/mol

Physical Properties
Molecular Weight: 313.324 g/mol	logS: -5.72514	SlogP: 2.82378	Reactive groups: 0

Topological Properties
Globularity: 1.9513e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10435	Sterimol/B3: 2.562
Sterimol/B4: 5.75886	Sterimol/L: 20.2609

Surface and Volume Properties
Accessible surface: 573.891	Positive charged surface: 310.202	Negative charged surface: 257.846	Volume: 290.25
Hydrophobic surface: 348.137	Hydrophilic surface: 225.754

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.