MMsINC Database Search


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MMsINC code: MMs03405517

Type: Neutral
Formula: C₇H₉N₃

SMILES:

n1ccccc1/C(=N/N)/C

InChI:

InChI=1/C7H9N3/c1-6(10-8)7-4-2-3-5-9-7/h2-5H,8H2,1H3/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2259 kcal/mol

Physical Properties
Molecular Weight: 135.17 g/mol	logS: -0.77262	SlogP: 0.7643	Reactive groups: 0

Topological Properties
Globularity: 0.154436	Sterimol/B1: 2.08316	Sterimol/B2: 2.45713	Sterimol/B3: 3.23622
Sterimol/B4: 5.57962	Sterimol/L: 9.97581

Surface and Volume Properties
Accessible surface: 324.697	Positive charged surface: 218.805	Negative charged surface: 105.892	Volume: 139.625
Hydrophobic surface: 235.296	Hydrophilic surface: 89.401

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.