MMsINC Database Search


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MMsINC code: MMs00001806

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1ccccc1N1CCCNCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.743 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -2.22007	SlogP: 1.3945	Reactive groups: 0

Topological Properties
Globularity: 0.165054	Sterimol/B1: 2.4818	Sterimol/B2: 3.38445	Sterimol/B3: 4.11679
Sterimol/B4: 6.63366	Sterimol/L: 12.0154

Surface and Volume Properties
Accessible surface: 410.92	Positive charged surface: 266.666	Negative charged surface: 144.254	Volume: 210
Hydrophobic surface: 304.283	Hydrophilic surface: 106.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00001807
ACDBLOCKS-ZINC03877857