MMsINC Database Search


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MMsINC code: MMs03099183

Type: Neutral
Formula: C₉H₉N₃

SMILES:

n1cc(N)c(N)c2c1cccc2

InChI:

InChI=1/C9H9N3/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-5H,10H2,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.084 kcal/mol

Physical Properties
Molecular Weight: 159.192 g/mol	logS: -1.41518	SlogP: 1.3992	Reactive groups: 0

Topological Properties
Globularity: 1.13182e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09861	Sterimol/B3: 2.98892
Sterimol/B4: 5.03109	Sterimol/L: 10.8336

Surface and Volume Properties
Accessible surface: 335.927	Positive charged surface: 219.461	Negative charged surface: 110.93	Volume: 155.75
Hydrophobic surface: 215.538	Hydrophilic surface: 120.389

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.