MMsINC Database Search


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MMsINC code: MMs02658295

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

Oc1cc(ccc1)-c1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C14H12N2O/c1-10-5-6-16-9-13(15-14(16)7-10)11-3-2-4-12(17)8-11/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4464 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -2.97935	SlogP: 3.1433	Reactive groups: 0

Topological Properties
Globularity: 0.00538596	Sterimol/B1: 2.37114	Sterimol/B2: 2.37888	Sterimol/B3: 3.07491
Sterimol/B4: 5.29936	Sterimol/L: 14.9095

Surface and Volume Properties
Accessible surface: 446.486	Positive charged surface: 251.389	Negative charged surface: 195.098	Volume: 222.125
Hydrophobic surface: 366.738	Hydrophilic surface: 79.748

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