MMsINC Database Search


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MMsINC code: MMs01228424

Type: Neutral
Formula: C₈H₇N₃

SMILES:

n1cnc2c(cccc2)c1N

InChI:

InChI=1/C8H7N3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9417 kcal/mol

Physical Properties
Molecular Weight: 145.165 g/mol	logS: -2.16656	SlogP: 1.212	Reactive groups: 0

Topological Properties
Globularity: 2.03714e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09861	Sterimol/B3: 2.67665
Sterimol/B4: 5.43981	Sterimol/L: 9.57791

Surface and Volume Properties
Accessible surface: 313.043	Positive charged surface: 195.742	Negative charged surface: 111.765	Volume: 140.5
Hydrophobic surface: 176.727	Hydrophilic surface: 136.316

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.