MMsINC Database Search


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MMsINC code: MMs01229508

Type: Neutral
Formula: C₅H₇N₃

SMILES:

n1ccccc1NN

InChI:

InChI=1/C5H7N3/c6-8-5-3-1-2-4-7-5/h1-4H,6H2,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7296 kcal/mol

Physical Properties
Molecular Weight: 109.132 g/mol	logS: -0.13881	SlogP: 0.3672	Reactive groups: 0

Topological Properties
Globularity: 0.00726851	Sterimol/B1: 2.097	Sterimol/B2: 2.21336	Sterimol/B3: 2.80417
Sterimol/B4: 4.84047	Sterimol/L: 9.70847

Surface and Volume Properties
Accessible surface: 282.408	Positive charged surface: 196.159	Negative charged surface: 86.2485	Volume: 108.75
Hydrophobic surface: 168.215	Hydrophilic surface: 114.193

Pharmacophoric Properties
Hydrogen bond donors: 2	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.