MMsINC Database Search


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MMsINC code: MMs02754918

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

OC(=O)CCNc1c2c(nccc2)ccc1

InChI:

InChI=1/C12H12N2O2/c15-12(16)6-8-14-11-5-1-4-10-9(11)3-2-7-13-10/h1-5,7,14H,6,8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2694 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -1.64764	SlogP: 2.1214	Reactive groups: 0

Topological Properties
Globularity: 0.0113681	Sterimol/B1: 2.37379	Sterimol/B2: 2.37674	Sterimol/B3: 2.56085
Sterimol/B4: 7.24613	Sterimol/L: 14.4376

Surface and Volume Properties
Accessible surface: 426.233	Positive charged surface: 265.068	Negative charged surface: 155.63	Volume: 207.625
Hydrophobic surface: 298.177	Hydrophilic surface: 128.056

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02754919
PUBCHEM-ZINC01004754