MMsINC Database Search


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MMsINC code: MMs00059871

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(Nc1ccncc1)Cc1ccccc1

InChI:

InChI=1/C13H12N2O/c16-13(10-11-4-2-1-3-5-11)15-12-6-8-14-9-7-12/h1-9H,10H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8958 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.1582	SlogP: 2.26277	Reactive groups: 0

Topological Properties
Globularity: 0.0831268	Sterimol/B1: 3.14531	Sterimol/B2: 3.69583	Sterimol/B3: 4.05415
Sterimol/B4: 4.45246	Sterimol/L: 14.1797

Surface and Volume Properties
Accessible surface: 438.776	Positive charged surface: 295.334	Negative charged surface: 143.441	Volume: 213.5
Hydrophobic surface: 384.071	Hydrophilic surface: 54.705

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.