MMsINC Database Search


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MMsINC code: MMs00454046

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O=C1NC(=CC(N)=C1c1ccccc1)C

InChI:

InChI=1/C12H12N2O/c1-8-7-10(13)11(12(15)14-8)9-5-3-2-4-6-9/h2-7H,1H3,(H3,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.075 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.5309	SlogP: 1.39	Reactive groups: 0

Topological Properties
Globularity: 0.0774489	Sterimol/B1: 3.04153	Sterimol/B2: 3.0616	Sterimol/B3: 3.87022
Sterimol/B4: 4.4283	Sterimol/L: 13.0469

Surface and Volume Properties
Accessible surface: 407.557	Positive charged surface: 243.88	Negative charged surface: 163.678	Volume: 200
Hydrophobic surface: 299.883	Hydrophilic surface: 107.674

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.