MMsINC Database Search


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MMsINC code: MMs00303836

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

O=C(c1cc2[nH]cnc2cc1)c1ccccc1

InChI:

InChI=1/C14H10N2O/c17-14(10-4-2-1-3-5-10)11-6-7-12-13(8-11)16-9-15-12/h1-9H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4839 kcal/mol

Physical Properties
Molecular Weight: 222.247 g/mol	logS: -3.87739	SlogP: 2.7939	Reactive groups: 0

Topological Properties
Globularity: 0.0328591	Sterimol/B1: 2.70862	Sterimol/B2: 2.75248	Sterimol/B3: 2.80675
Sterimol/B4: 5.78816	Sterimol/L: 12.9186

Surface and Volume Properties
Accessible surface: 428.036	Positive charged surface: 247.046	Negative charged surface: 180.99	Volume: 212.75
Hydrophobic surface: 337.254	Hydrophilic surface: 90.782

Pharmacophoric Properties
Hydrogen bond donors: 2	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.