MMsINC Database Search


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MMsINC code: MMs00125370

Type: Neutral
Formula: C₈H₉N₃

SMILES:

n1n(c2cc(N)ccc2c1)C

InChI:

InChI=1/C8H9N3/c1-11-8-4-7(9)3-2-6(8)5-10-11/h2-5H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5195 kcal/mol

Physical Properties
Molecular Weight: 147.181 g/mol	logS: -1.28249	SlogP: 1.5147	Reactive groups: 0

Topological Properties
Globularity: 0.016189	Sterimol/B1: 2.09747	Sterimol/B2: 2.40801	Sterimol/B3: 2.51293
Sterimol/B4: 5.97391	Sterimol/L: 10.1761

Surface and Volume Properties
Accessible surface: 336.276	Positive charged surface: 242.129	Negative charged surface: 88.3075	Volume: 147.875
Hydrophobic surface: 252.857	Hydrophilic surface: 83.419

Pharmacophoric Properties
Hydrogen bond donors: 1	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.