MMsINC Database Search


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MMsINC code: MMs02257319

Type: Neutral
Formula: C₉H₉N₃

SMILES:

n1c2c(ncc1NC)cccc2

InChI:

InChI=1/C9H9N3/c1-10-9-6-11-7-4-2-3-5-8(7)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)=53.1303 kcal/mol

Physical Properties
Molecular Weight: 159.192 g/mol	logS: -0.7918	SlogP: 1.6715	Reactive groups: 0

Topological Properties
Globularity: 0.00933593	Sterimol/B1: 2.37495	Sterimol/B2: 2.37544	Sterimol/B3: 3.89745
Sterimol/B4: 3.99323	Sterimol/L: 12.1387

Surface and Volume Properties
Accessible surface: 357.304	Positive charged surface: 254.362	Negative charged surface: 102.942	Volume: 159.5
Hydrophobic surface: 275.588	Hydrophilic surface: 81.716

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.