MMsINC Database Search


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MMsINC code: MMs03018248

Type: Neutral
Formula: C₅H₈N₂

SMILES:

[nH]1nc(cc1)CC

InChI:

InChI=1/C5H8N2/c1-2-5-3-4-6-7-5/h3-4H,2H2,1H3,(H,6,7)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6479 kcal/mol

Physical Properties
Molecular Weight: 96.133 g/mol	logS: -0.33608	SlogP: 0.97207	Reactive groups: 0

Topological Properties
Globularity: 0.0930994	Sterimol/B1: 2.53131	Sterimol/B2: 2.66875	Sterimol/B3: 3.41426
Sterimol/B4: 3.92028	Sterimol/L: 9.49413

Surface and Volume Properties
Accessible surface: 276.642	Positive charged surface: 186.338	Negative charged surface: 90.3038	Volume: 104.875
Hydrophobic surface: 168.131	Hydrophilic surface: 108.511

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.