MMsINC Database Search


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MMsINC code: MMs02403281

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=[N+]([O-])c1ccc(N2CC(NCC2C)C)cc1

InChI:

InChI=1/C12H17N3O2/c1-9-8-14(10(2)7-13-9)11-3-5-12(6-4-11)15(16)17/h3-6,9-10,13H,7-8H2,1-2H3/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.603 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -2.67272	SlogP: 1.7814	Reactive groups: 0

Topological Properties
Globularity: 0.128962	Sterimol/B1: 2.32015	Sterimol/B2: 3.38097	Sterimol/B3: 3.93343
Sterimol/B4: 6.86768	Sterimol/L: 13.702

Surface and Volume Properties
Accessible surface: 449.572	Positive charged surface: 277.88	Negative charged surface: 171.692	Volume: 228.375
Hydrophobic surface: 300.42	Hydrophilic surface: 149.152

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

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

MMs02403282
NCID-ZINC04773292