MMsINC Database Search


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MMsINC code: MMs02739938

Type: Neutral
Formula: C₉H₉N₃

SMILES:

[nH]1nc(cc1)-c1nc(ccc1)C

InChI:

InChI=1/C9H9N3/c1-7-3-2-4-8(11-7)9-5-6-10-12-9/h2-6H,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.789 kcal/mol

Physical Properties
Molecular Weight: 159.192 g/mol	logS: -1.24015	SlogP: 1.78012	Reactive groups: 0

Topological Properties
Globularity: 0.0102066	Sterimol/B1: 2.09957	Sterimol/B2: 2.31783	Sterimol/B3: 2.51215
Sterimol/B4: 6.05188	Sterimol/L: 11.315

Surface and Volume Properties
Accessible surface: 358.732	Positive charged surface: 212.848	Negative charged surface: 145.884	Volume: 159.875
Hydrophobic surface: 258.579	Hydrophilic surface: 100.153

Pharmacophoric Properties
Hydrogen bond donors: 2	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.