MMsINC Database Search


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MMsINC code: MMs03944364

Type: Ionized
Formula: C₁₀H₁₄N₃O₂+

SMILES:

O=[N+]([O-])c1cc(ccc1)C1[NH2+]CCNC1

InChI:

InChI=1/C10H13N3O2/c14-13(15)9-3-1-2-8(6-9)10-7-11-4-5-12-10/h1-3,6,10-12H,4-5,7H2/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5717 kcal/mol

Physical Properties
Molecular Weight: 208.241 g/mol	logS: -1.807	SlogP: -0.102	Reactive groups: 0

Topological Properties
Globularity: 0.116051	Sterimol/B1: 2.52857	Sterimol/B2: 3.25032	Sterimol/B3: 4.01124
Sterimol/B4: 6.2963	Sterimol/L: 13.2353

Surface and Volume Properties
Accessible surface: 405.937	Positive charged surface: 260.469	Negative charged surface: 145.469	Volume: 200.375
Hydrophobic surface: 258.261	Hydrophilic surface: 147.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs03944363
SYNCHEM-ZINC04222972