MMsINC Database Search


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MMsINC code: MMs00602059

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(Nc1c2ncccc2ccc1)Cc1ccccc1

InChI:

InChI=1/C17H14N2O/c20-16(12-13-6-2-1-3-7-13)19-15-10-4-8-14-9-5-11-18-17(14)15/h1-11H,12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3888 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.00488	SlogP: 3.41597	Reactive groups: 0

Topological Properties
Globularity: 0.052398	Sterimol/B1: 3.27113	Sterimol/B2: 4.122	Sterimol/B3: 4.56581
Sterimol/B4: 5.00577	Sterimol/L: 15.9157

Surface and Volume Properties
Accessible surface: 504.99	Positive charged surface: 308.965	Negative charged surface: 191.124	Volume: 261.25
Hydrophobic surface: 455.281	Hydrophilic surface: 49.709

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.