MMsINC Database Search


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MMsINC code: MMs02745999

Type: Neutral
Formula: C₅H₈N₂

SMILES:

[nH]1cnc(C)c1C

InChI:

InChI=1/C5H8N2/c1-4-5(2)7-3-6-4/h3H,1-2H3,(H,6,7)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.96544 kcal/mol

Physical Properties
Molecular Weight: 96.133 g/mol	logS: -0.61588	SlogP: 1.02654	Reactive groups: 0

Topological Properties
Globularity: 0.0808898	Sterimol/B1: 2.20973	Sterimol/B2: 2.51196	Sterimol/B3: 2.51589
Sterimol/B4: 5.30392	Sterimol/L: 8.0369

Surface and Volume Properties
Accessible surface: 272.664	Positive charged surface: 202.822	Negative charged surface: 69.8415	Volume: 107.25
Hydrophobic surface: 222.473	Hydrophilic surface: 50.191

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.