MMsINC Database Search


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MMsINC code: MMs00599498

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

Oc1ccc(N2C(=Nc3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C15H12N2O2/c1-10-16-14-5-3-2-4-13(14)15(19)17(10)11-6-8-12(18)9-7-11/h2-9,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2515 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.55473	SlogP: 3.1025	Reactive groups: 0

Topological Properties
Globularity: 0.0766497	Sterimol/B1: 2.42344	Sterimol/B2: 3.60118	Sterimol/B3: 3.64765
Sterimol/B4: 6.75698	Sterimol/L: 14.7735

Surface and Volume Properties
Accessible surface: 460.006	Positive charged surface: 267.953	Negative charged surface: 192.053	Volume: 238.5
Hydrophobic surface: 361.255	Hydrophilic surface: 98.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.