MMsINC Database Search


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MMsINC code: MMs03266106

Type: Neutral
Formula: C₈H₉N₃O

SMILES:

O(C)c1cc2[nH]c(nc2cc1)N

InChI:

InChI=1/C8H9N3O/c1-12-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H3,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7151 kcal/mol

Physical Properties
Molecular Weight: 163.18 g/mol	logS: -2.17758	SlogP: 1.1537	Reactive groups: 0

Topological Properties
Globularity: 0.00885621	Sterimol/B1: 2.3745	Sterimol/B2: 2.3756	Sterimol/B3: 3.48366
Sterimol/B4: 4.43122	Sterimol/L: 12.5715

Surface and Volume Properties
Accessible surface: 352.53	Positive charged surface: 251.924	Negative charged surface: 100.606	Volume: 153.25
Hydrophobic surface: 207.69	Hydrophilic surface: 144.84

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.