MMsINC Database Search


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MMsINC code: MMs02310806

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(C(C)c1ncccc1)c1ccncc1

InChI:

InChI=1/C13H12N2O/c1-10(12-4-2-3-7-15-12)13(16)11-5-8-14-9-6-11/h2-10H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9547 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -1.35757	SlogP: 2.463	Reactive groups: 0

Topological Properties
Globularity: 0.137128	Sterimol/B1: 2.15763	Sterimol/B2: 2.73463	Sterimol/B3: 4.20098
Sterimol/B4: 5.41384	Sterimol/L: 13.2454

Surface and Volume Properties
Accessible surface: 427.057	Positive charged surface: 287.85	Negative charged surface: 139.207	Volume: 212
Hydrophobic surface: 356.987	Hydrophilic surface: 70.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.