MMsINC Database Search


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MMsINC code: MMs02213348

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C1NC(C(N1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H14N2O/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10,13-14H,(H2,16,17,18)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8641 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.28897	SlogP: 2.9728	Reactive groups: 0

Topological Properties
Globularity: 0.0904134	Sterimol/B1: 2.86098	Sterimol/B2: 3.1066	Sterimol/B3: 3.20777
Sterimol/B4: 7.02977	Sterimol/L: 13.2199

Surface and Volume Properties
Accessible surface: 456.167	Positive charged surface: 251.837	Negative charged surface: 204.33	Volume: 235.875
Hydrophobic surface: 358.339	Hydrophilic surface: 97.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.