MMsINC Database Search


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MMsINC code: MMs03240831

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(N(C)c1ccncc1)c1ccccc1

InChI:

InChI=1/C13H12N2O/c1-15(12-7-9-14-10-8-12)13(16)11-5-3-2-4-6-11/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.798 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -1.99074	SlogP: 2.3582	Reactive groups: 0

Topological Properties
Globularity: 0.0241604	Sterimol/B1: 2.01872	Sterimol/B2: 2.17042	Sterimol/B3: 2.92027
Sterimol/B4: 5.60934	Sterimol/L: 13.5064

Surface and Volume Properties
Accessible surface: 410.368	Positive charged surface: 267.585	Negative charged surface: 142.783	Volume: 210.25
Hydrophobic surface: 368.158	Hydrophilic surface: 42.21

Pharmacophoric Properties
Hydrogen bond donors: 0	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.