MMsINC Database Search


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MMsINC code: MMs00049337

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O(C(=O)c1cc2cccnc2nc1C)CC

InChI:

InChI=1/C12H12N2O2/c1-3-16-12(15)10-7-9-5-4-6-13-11(9)14-8(10)2/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5827 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -3.44723	SlogP: 2.11492	Reactive groups: 0

Topological Properties
Globularity: 0.0173837	Sterimol/B1: 2.42428	Sterimol/B2: 2.55456	Sterimol/B3: 2.57103
Sterimol/B4: 7.05432	Sterimol/L: 14.2

Surface and Volume Properties
Accessible surface: 434.439	Positive charged surface: 293.807	Negative charged surface: 135.702	Volume: 208.75
Hydrophobic surface: 345.756	Hydrophilic surface: 88.683

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.