MMsINC Database Search


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MMsINC code: MMs03312614

Type: Neutral
Formula: C₈H₁₃N₃

SMILES:

n1c(cc(N)cc1N(C)C)C

InChI:

InChI=1/C8H13N3/c1-6-4-7(9)5-8(10-6)11(2)3/h4-5H,1-3H3,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8999 kcal/mol

Physical Properties
Molecular Weight: 151.213 g/mol	logS: -0.39968	SlogP: 1.03822	Reactive groups: 0

Topological Properties
Globularity: 0.0371501	Sterimol/B1: 2.2869	Sterimol/B2: 2.50619	Sterimol/B3: 2.58022
Sterimol/B4: 6.97374	Sterimol/L: 10.1082

Surface and Volume Properties
Accessible surface: 365.572	Positive charged surface: 298.528	Negative charged surface: 67.0435	Volume: 162.625
Hydrophobic surface: 291.419	Hydrophilic surface: 74.153

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.