MMsINC Database Search


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MMsINC code: MMs02183640

Type: Neutral
Formula: C₁₀H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CNCCCN

InChI:

InChI=1/C10H15N3O2/c11-6-1-7-12-8-9-2-4-10(5-3-9)13(14)15/h2-5,12H,1,6-8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.124 kcal/mol

Physical Properties
Molecular Weight: 209.249 g/mol	logS: -1.80874	SlogP: 1.2996	Reactive groups: 0

Topological Properties
Globularity: 0.0634626	Sterimol/B1: 2.44294	Sterimol/B2: 3.15967	Sterimol/B3: 3.43324
Sterimol/B4: 4.89498	Sterimol/L: 15.6876

Surface and Volume Properties
Accessible surface: 452.77	Positive charged surface: 286.937	Negative charged surface: 165.833	Volume: 204.375
Hydrophobic surface: 281.531	Hydrophilic surface: 171.239

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02183641
MDPI-ZINC03852009