MMsINC Database Search


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MMsINC code: MMs02383094

Type: Tautomer
Formula: C₉H₂₀N₄

SMILES:

N1CCCCCCC1CNC(N)=N

InChI:

InChI=1/C9H20N4/c10-9(11)13-7-8-5-3-1-2-4-6-12-8/h8,12H,1-7H2,(H4,10,11,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9925 kcal/mol

Physical Properties
Molecular Weight: 184.287 g/mol	logS: -1.14916	SlogP: 0.39177	Reactive groups: 0

Topological Properties
Globularity: 0.106498	Sterimol/B1: 2.39959	Sterimol/B2: 3.44313	Sterimol/B3: 4.24113
Sterimol/B4: 4.64521	Sterimol/L: 12.5185

Surface and Volume Properties
Accessible surface: 398.598	Positive charged surface: 312.009	Negative charged surface: 86.5885	Volume: 195.5
Hydrophobic surface: 245.644	Hydrophilic surface: 152.954

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02383093
NCID-ZINC04213466