MMsINC Database Search


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MMsINC code: MMs01189481

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

o1c2c(nc1Cc1cc(N)ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6403 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.37052	SlogP: 3.00077	Reactive groups: 0

Topological Properties
Globularity: 0.112708	Sterimol/B1: 2.7278	Sterimol/B2: 2.99259	Sterimol/B3: 4.69387
Sterimol/B4: 5.20224	Sterimol/L: 13.078

Surface and Volume Properties
Accessible surface: 462.277	Positive charged surface: 281.615	Negative charged surface: 180.662	Volume: 222.875
Hydrophobic surface: 362.214	Hydrophilic surface: 100.063

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.