MMsINC Database Search


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MMsINC code: MMs00496194

Type: Neutral
Formula: C₇H₉N₃O

SMILES:

O=C(NCc1ncccc1)N

InChI:

InChI=1/C7H9N3O/c8-7(11)10-5-6-3-1-2-4-9-6/h1-4H,5H2,(H3,8,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.91415 kcal/mol

Physical Properties
Molecular Weight: 151.169 g/mol	logS: -0.373	SlogP: 0.5163	Reactive groups: 0

Topological Properties
Globularity: 0.103263	Sterimol/B1: 2.44521	Sterimol/B2: 2.67809	Sterimol/B3: 3.88774
Sterimol/B4: 4.71203	Sterimol/L: 11.8457

Surface and Volume Properties
Accessible surface: 351.646	Positive charged surface: 242.263	Negative charged surface: 109.383	Volume: 143.5
Hydrophobic surface: 198.792	Hydrophilic surface: 152.854

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.