MMsINC Database Search


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MMsINC code: MMs03455410

Type: Neutral
Formula: C₁₂H₉N₇

SMILES:

n1cn(nc1)C(n1ncnc1)c1ccc(cc1)C#N

InChI:

InChI=1/C12H9N7/c13-5-10-1-3-11(4-2-10)12(18-8-14-6-16-18)19-9-15-7-17-19/h1-4,6-9,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9577 kcal/mol

Physical Properties
Molecular Weight: 251.253 g/mol	logS: -2.1638	SlogP: 0.931984	Reactive groups: 0

Topological Properties
Globularity: 0.252805	Sterimol/B1: 2.83377	Sterimol/B2: 4.84026	Sterimol/B3: 5.38285
Sterimol/B4: 5.57133	Sterimol/L: 12.3262

Surface and Volume Properties
Accessible surface: 461.678	Positive charged surface: 295.209	Negative charged surface: 166.47	Volume: 229.5
Hydrophobic surface: 245.787	Hydrophilic surface: 215.891

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.