MMsINC Database Search


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MMsINC code: MMs01736684

Type: Neutral
Formula: C₈H₁₁N₃

SMILES:

n1c(c2CCCc2nc1N)C

InChI:

InChI=1/C8H11N3/c1-5-6-3-2-4-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.52073 kcal/mol

Physical Properties
Molecular Weight: 149.197 g/mol	logS: -1.49734	SlogP: 0.85586	Reactive groups: 0

Topological Properties
Globularity: 0.0690387	Sterimol/B1: 1.969	Sterimol/B2: 2.64178	Sterimol/B3: 2.83163
Sterimol/B4: 6.61711	Sterimol/L: 10.4155

Surface and Volume Properties
Accessible surface: 342.74	Positive charged surface: 253.307	Negative charged surface: 89.4322	Volume: 151.25
Hydrophobic surface: 235.882	Hydrophilic surface: 106.858

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.