MMsINC Database Search


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MMsINC code: MMs02190782

Type: Neutral
Formula: C₁₂H₉N₅

SMILES:

n1nnn(c1-c1ccccc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6206 kcal/mol

Physical Properties
Molecular Weight: 223.239 g/mol	logS: -2.48085	SlogP: 1.7243	Reactive groups: 0

Topological Properties
Globularity: 0.0939894	Sterimol/B1: 2.55476	Sterimol/B2: 2.7086	Sterimol/B3: 3.54834
Sterimol/B4: 6.90418	Sterimol/L: 12.087

Surface and Volume Properties
Accessible surface: 410.544	Positive charged surface: 215.316	Negative charged surface: 162.017	Volume: 208.75
Hydrophobic surface: 351.8	Hydrophilic surface: 58.744

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.