MMsINC Database Search


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MMsINC code: MMs02816580

Type: Neutral
Formula: C₈H₉N₃O

SMILES:

O=C1NCCN1c1ncccc1

InChI:

InChI=1/C8H9N3O/c12-8-10-5-6-11(8)7-3-1-2-4-9-7/h1-4H,5-6H2,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9445 kcal/mol

Physical Properties
Molecular Weight: 163.18 g/mol	logS: -0.52416	SlogP: 0.6112	Reactive groups: 0

Topological Properties
Globularity: 0.0240107	Sterimol/B1: 2.30188	Sterimol/B2: 2.4189	Sterimol/B3: 2.50414
Sterimol/B4: 5.24214	Sterimol/L: 11.0066

Surface and Volume Properties
Accessible surface: 344.493	Positive charged surface: 254.07	Negative charged surface: 90.4225	Volume: 153.375
Hydrophobic surface: 254.029	Hydrophilic surface: 90.464

Pharmacophoric Properties
Hydrogen bond donors: 1	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.