MMsINC Database Search


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MMsINC code: MMs00057229

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CN1CCNCC1

InChI:

InChI=1/C11H15N3O2/c15-14(16)11-3-1-2-10(8-11)9-13-6-4-12-5-7-13/h1-3,8,12H,4-7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5302 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -1.96234	SlogP: 1.2664	Reactive groups: 0

Topological Properties
Globularity: 0.141385	Sterimol/B1: 2.52336	Sterimol/B2: 3.3355	Sterimol/B3: 3.89569
Sterimol/B4: 6.21627	Sterimol/L: 12.8831

Surface and Volume Properties
Accessible surface: 431.354	Positive charged surface: 284.676	Negative charged surface: 146.678	Volume: 213
Hydrophobic surface: 308.673	Hydrophilic surface: 122.681

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs00057230
APOLLO-ZINC04269403