MMsINC Database Search


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MMsINC code: MMs00093025

Type: Neutral
Formula: C₉H₉N₃O

SMILES:

O=C(N)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C9H9N3O/c10-8(13)5-9-11-6-3-1-2-4-7(6)12-9/h1-4H,5H2,(H2,10,13)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3064 kcal/mol

Physical Properties
Molecular Weight: 175.191 g/mol	logS: -1.94999	SlogP: 0.59067	Reactive groups: 0

Topological Properties
Globularity: 0.0347853	Sterimol/B1: 2.59909	Sterimol/B2: 3.31734	Sterimol/B3: 3.39204
Sterimol/B4: 4.3943	Sterimol/L: 12.4681

Surface and Volume Properties
Accessible surface: 375.078	Positive charged surface: 237.523	Negative charged surface: 137.554	Volume: 164
Hydrophobic surface: 224.427	Hydrophilic surface: 150.651

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.