MMsINC Database Search


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MMsINC code: MMs00530430

Type: Neutral
Formula: C₁₀H₁₃N₃

SMILES:

n1c2c(n(c1)CCCN)cccc2

InChI:

InChI=1/C10H13N3/c11-6-3-7-13-8-12-9-4-1-2-5-10(9)13/h1-2,4-5,8H,3,6-7,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2852 kcal/mol

Physical Properties
Molecular Weight: 175.235 g/mol	logS: -1.59172	SlogP: 1.6515	Reactive groups: 0

Topological Properties
Globularity: 0.0710085	Sterimol/B1: 2.67614	Sterimol/B2: 3.37763	Sterimol/B3: 3.41576
Sterimol/B4: 5.44193	Sterimol/L: 12.6043

Surface and Volume Properties
Accessible surface: 395.351	Positive charged surface: 279.388	Negative charged surface: 115.963	Volume: 183
Hydrophobic surface: 298.387	Hydrophilic surface: 96.964

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

MMs00530431
CHEMBLOCK-ZINC02192839