MMsINC Database Search


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MMsINC code: MMs03541189

Type: Neutral
Formula: C₈H₉N₃O

SMILES:

Oc1ccccc1\C=N\C(N)=N

InChI:

InChI=1/C8H9N3O/c9-8(10)11-5-6-3-1-2-4-7(6)12/h1-5,12H,(H3,9,10)/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.82393 kcal/mol

Physical Properties
Molecular Weight: 163.18 g/mol	logS: -1.65909	SlogP: 0.70457	Reactive groups: 0

Topological Properties
Globularity: 0.00386621	Sterimol/B1: 2.11374	Sterimol/B2: 2.20519	Sterimol/B3: 2.87752
Sterimol/B4: 4.84829	Sterimol/L: 12.0855

Surface and Volume Properties
Accessible surface: 362.411	Positive charged surface: 237.952	Negative charged surface: 124.459	Volume: 157.375
Hydrophobic surface: 181.607	Hydrophilic surface: 180.804

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.