MMsINC Database Search


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MMsINC code: MMs03875860

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

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

InChI:

InChI=1/C10H12N2O2/c1-2-7-11-8-9-3-5-10(6-4-9)12(13)14/h2-6,11H,1,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8446 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -2.41184	SlogP: 2.1368	Reactive groups: 0

Topological Properties
Globularity: 0.0744881	Sterimol/B1: 2.35999	Sterimol/B2: 3.07658	Sterimol/B3: 4.13444
Sterimol/B4: 4.3736	Sterimol/L: 14.2021

Surface and Volume Properties
Accessible surface: 415.563	Positive charged surface: 219.912	Negative charged surface: 195.651	Volume: 190.25
Hydrophobic surface: 253.575	Hydrophilic surface: 161.988

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

MMs03875861
PUBCHEM-ZINC06855889