MMsINC Database Search


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MMsINC code: MMs00548081

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1-n1cccc1)C

InChI:

InChI=1/C14H12N2O2/c1-18-14(17)12-13(16-8-4-5-9-16)10-6-2-3-7-11(10)15-12/h2-9,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9771 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -2.37052	SlogP: 2.7452	Reactive groups: 0

Topological Properties
Globularity: 0.0661617	Sterimol/B1: 2.53214	Sterimol/B2: 3.20885	Sterimol/B3: 3.56374
Sterimol/B4: 8.40012	Sterimol/L: 12.4348

Surface and Volume Properties
Accessible surface: 460.018	Positive charged surface: 281.595	Negative charged surface: 173.548	Volume: 232.125
Hydrophobic surface: 381.398	Hydrophilic surface: 78.62

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.