MMsINC Database Search


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MMsINC code: MMs03216928

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

Oc1cc2c3c(n(c2cc1)C)c(cnc3)C

InChI:

InChI=1/C13H12N2O/c1-8-6-14-7-11-10-5-9(16)3-4-12(10)15(2)13(8)11/h3-7,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1875 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -1.95585	SlogP: 3.09972	Reactive groups: 0

Topological Properties
Globularity: 0.018068	Sterimol/B1: 2.10145	Sterimol/B2: 2.52418	Sterimol/B3: 3.93418
Sterimol/B4: 5.46546	Sterimol/L: 12.4848

Surface and Volume Properties
Accessible surface: 410.25	Positive charged surface: 267.649	Negative charged surface: 129.87	Volume: 206.5
Hydrophobic surface: 342.061	Hydrophilic surface: 68.189

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.