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AURORAFEINCHEMIE-ZINC01791382

MMsINC code: MMs00449008

Type: Neutral
Formula: C₈H₁₃N₃

SMILES:

N(CCN)c1ccccc1N

InChI:

InChI=1/C8H13N3/c9-5-6-11-8-4-2-1-3-7(8)10/h1-4,11H,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1538 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.213 g/mol	logS: -0.59358	SlogP: 0.6394	Reactive groups: 0

Topological Properties
Globularity: 0.0208996	Sterimol/B1: 2.29647	Sterimol/B2: 2.46629	Sterimol/B3: 3.41954
Sterimol/B4: 5.19851	Sterimol/L: 12.1501

Surface and Volume Properties
Accessible surface: 367.438	Positive charged surface: 263.883	Negative charged surface: 103.555	Volume: 162.25
Hydrophobic surface: 232.223	Hydrophilic surface: 135.215

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00449009
AURORAFEINCHEMIE-ZINC01791382