MMsINC Database Search


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MMsINC code: MMs00182980

Type: Neutral
Formula: C₁₁H₉N₅O

SMILES:

o1c2c(nc1-c1cnc(nc1)NN)cccc2

InChI:

InChI=1/C11H9N5O/c12-16-11-13-5-7(6-14-11)10-15-8-3-1-2-4-9(8)17-10/h1-6H,12H2,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9555 kcal/mol

Physical Properties
Molecular Weight: 227.227 g/mol	logS: -3.90596	SlogP: 1.5704	Reactive groups: 0

Topological Properties
Globularity: 0.00128432	Sterimol/B1: 2.14124	Sterimol/B2: 2.16637	Sterimol/B3: 3.19113
Sterimol/B4: 4.71365	Sterimol/L: 15.5103

Surface and Volume Properties
Accessible surface: 439.563	Positive charged surface: 299.447	Negative charged surface: 140.116	Volume: 205.25
Hydrophobic surface: 263.111	Hydrophilic surface: 176.452

Pharmacophoric Properties
Hydrogen bond donors: 2	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.