MMsINC Database Search


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MMsINC code: MMs00065732

Type: Neutral
Formula: C₉H₈N₆

SMILES:

[nH]1c2c(c3nnc(nc13)NN)cccc2

InChI:

InChI=1/C9H8N6/c10-13-9-12-8-7(14-15-9)5-3-1-2-4-6(5)11-8/h1-4H,10H2,(H2,11,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.055 kcal/mol

Physical Properties
Molecular Weight: 200.205 g/mol	logS: -3.45299	SlogP: 0.7917	Reactive groups: 0

Topological Properties
Globularity: 0.00204594	Sterimol/B1: 2.14629	Sterimol/B2: 2.16059	Sterimol/B3: 2.85194
Sterimol/B4: 5.08887	Sterimol/L: 13.7857

Surface and Volume Properties
Accessible surface: 390.123	Positive charged surface: 227.879	Negative charged surface: 156.401	Volume: 176.25
Hydrophobic surface: 192.462	Hydrophilic surface: 197.661

Pharmacophoric Properties
Hydrogen bond donors: 4	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.