MMsINC Database Search


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MMsINC code: MMs03702439

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1N1CCNCC1)C

InChI:

InChI=1/C11H15N3O2/c1-9-2-3-10(11(8-9)14(15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.116 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -2.49222	SlogP: 1.31282	Reactive groups: 0

Topological Properties
Globularity: 0.12069	Sterimol/B1: 3.39594	Sterimol/B2: 3.58649	Sterimol/B3: 3.6015
Sterimol/B4: 5.77877	Sterimol/L: 12.6145

Surface and Volume Properties
Accessible surface: 421.723	Positive charged surface: 282.641	Negative charged surface: 139.082	Volume: 211
Hydrophobic surface: 315.16	Hydrophilic surface: 106.563

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

MMs03702440
PUBCHEM-ZINC06390527