MMsINC Database Search


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MMsINC code: MMs03106870

Type: Neutral
Formula: C₁₂H₉N₅

SMILES:

n1cnc(-n2ccnc2)cc1-c1cccnc1

InChI:

InChI=1/C12H9N5/c1-2-10(7-13-3-1)11-6-12(16-8-15-11)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)=52.6366 kcal/mol

Physical Properties
Molecular Weight: 223.239 g/mol	logS: -2.05813	SlogP: 1.7243	Reactive groups: 0

Topological Properties
Globularity: 7.10443e-07	Sterimol/B1: 2.09838	Sterimol/B2: 2.10135	Sterimol/B3: 3.9651
Sterimol/B4: 4.94855	Sterimol/L: 14.4562

Surface and Volume Properties
Accessible surface: 424.757	Positive charged surface: 300.501	Negative charged surface: 118.721	Volume: 213.5
Hydrophobic surface: 305.024	Hydrophilic surface: 119.733

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.