MMsINC Database Search


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MMsINC code: MMs02472885

Type: Neutral
Formula: C₉H₉N₃

SMILES:

[nH]1nc(cc1-c1ccncc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5611 kcal/mol

Physical Properties
Molecular Weight: 159.192 g/mol	logS: -1.27135	SlogP: 1.78012	Reactive groups: 0

Topological Properties
Globularity: 0.00984716	Sterimol/B1: 2.09949	Sterimol/B2: 2.51187	Sterimol/B3: 3.66494
Sterimol/B4: 4.1537	Sterimol/L: 11.7624

Surface and Volume Properties
Accessible surface: 357.833	Positive charged surface: 235.282	Negative charged surface: 122.551	Volume: 158.125
Hydrophobic surface: 281.335	Hydrophilic surface: 76.498

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.