MMsINC Database Search


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MMsINC code: MMs02378786

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C1N(NC(C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H14N2O/c18-15-11-14(12-7-3-1-4-8-12)16-17(15)13-9-5-2-6-10-13/h1-10,14,16H,11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2591 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -2.97693	SlogP: 2.7647	Reactive groups: 0

Topological Properties
Globularity: 0.0513549	Sterimol/B1: 2.90684	Sterimol/B2: 3.23208	Sterimol/B3: 3.56789
Sterimol/B4: 5.29406	Sterimol/L: 14.7908

Surface and Volume Properties
Accessible surface: 465.133	Positive charged surface: 255.797	Negative charged surface: 209.337	Volume: 240
Hydrophobic surface: 414.585	Hydrophilic surface: 50.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.