MMsINC Database Search


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MMsINC code: MMs03295361

Type: Neutral
Formula: C₁₀H₉N₇

SMILES:

[nH]1cc(c2c1cccc2)\C=N\NC1N=NN=N1

InChI:

InChI=1/C10H9N7/c1-2-4-9-8(3-1)7(5-11-9)6-12-13-10-14-16-17-15-10/h1-6,10-11,13H/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3961 kcal/mol

Physical Properties
Molecular Weight: 227.231 g/mol	logS: -1.24904	SlogP: 2.208	Reactive groups: 0

Topological Properties
Globularity: 0.01514	Sterimol/B1: 2.52482	Sterimol/B2: 2.78363	Sterimol/B3: 3.07946
Sterimol/B4: 7.11893	Sterimol/L: 14.1497

Surface and Volume Properties
Accessible surface: 434.085	Positive charged surface: 191.556	Negative charged surface: 170.675	Volume: 202.375
Hydrophobic surface: 284.853	Hydrophilic surface: 149.232

Pharmacophoric Properties
Hydrogen bond donors: 2	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.