MMsINC Database Search


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MMsINC code: MMs03099765

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)C1NCCCNC1

InChI:

InChI=1/C11H15N3O2/c15-14(16)10-4-2-9(3-5-10)11-8-12-6-1-7-13-11/h2-5,11-13H,1,6-8H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7386 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -2.03316	SlogP: 1.3143	Reactive groups: 0

Topological Properties
Globularity: 0.0996983	Sterimol/B1: 2.49131	Sterimol/B2: 3.50779	Sterimol/B3: 3.6763
Sterimol/B4: 5.07122	Sterimol/L: 13.7007

Surface and Volume Properties
Accessible surface: 416.502	Positive charged surface: 256.638	Negative charged surface: 159.864	Volume: 209.375
Hydrophobic surface: 298.699	Hydrophilic surface: 117.803

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs03099766
PUBCHEM-ZINC04203754