MMsINC Database Search


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MMsINC code: MMs02931977

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O=C(N)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C14H12N2O/c15-14(17)9-16-12-7-3-1-5-10(12)11-6-2-4-8-13(11)16/h1-8H,9H2,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3996 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.69403	SlogP: 2.5462	Reactive groups: 0

Topological Properties
Globularity: 0.068119	Sterimol/B1: 2.85578	Sterimol/B2: 2.93482	Sterimol/B3: 3.30319
Sterimol/B4: 8.99798	Sterimol/L: 11.087

Surface and Volume Properties
Accessible surface: 435.01	Positive charged surface: 238.887	Negative charged surface: 185.266	Volume: 222.5
Hydrophobic surface: 334.715	Hydrophilic surface: 100.295

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