MMsINC Database Search


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MMsINC code: MMs02147217

Type: Neutral
Formula: C₁₂H₉N₅

SMILES:

[nH]1nc(nc1-c1cccnc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2776 kcal/mol

Physical Properties
Molecular Weight: 223.239 g/mol	logS: -2.83842	SlogP: 1.9287	Reactive groups: 0

Topological Properties
Globularity: 4.57456e-07	Sterimol/B1: 2.09896	Sterimol/B2: 2.10096	Sterimol/B3: 2.52163
Sterimol/B4: 5.50072	Sterimol/L: 15.1011

Surface and Volume Properties
Accessible surface: 430.636	Positive charged surface: 303.415	Negative charged surface: 127.222	Volume: 213.5
Hydrophobic surface: 337.722	Hydrophilic surface: 92.914

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.