MMsINC Database Search


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MMsINC code: MMs03106898

Type: Neutral
Formula: C₁₂H₉N₅

SMILES:

n1cncc(-c2cccnc2)c1-n1ccnc1

InChI:

InChI=1/C12H9N5/c1-2-10(6-13-3-1)11-7-15-8-16-12(11)17-5-4-14-9-17/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7047 kcal/mol

Physical Properties
Molecular Weight: 223.239 g/mol	logS: -2.08933	SlogP: 1.7243	Reactive groups: 0

Topological Properties
Globularity: 0.0902027	Sterimol/B1: 2.59204	Sterimol/B2: 3.53195	Sterimol/B3: 4.82321
Sterimol/B4: 5.62466	Sterimol/L: 10.83

Surface and Volume Properties
Accessible surface: 409.473	Positive charged surface: 298.069	Negative charged surface: 107.492	Volume: 209.125
Hydrophobic surface: 289.547	Hydrophilic surface: 119.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.