MMsINC Database Search


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MMsINC code: MMs01572002

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

OCc1ccccc1\N=C\c1cccnc1

InChI:

InChI=1/C13H12N2O/c16-10-12-5-1-2-6-13(12)15-9-11-4-3-7-14-8-11/h1-9,16H,10H2/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.742 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -1.8225	SlogP: 2.5909	Reactive groups: 0

Topological Properties
Globularity: 0.0408365	Sterimol/B1: 2.83739	Sterimol/B2: 2.9352	Sterimol/B3: 3.43121
Sterimol/B4: 6.21299	Sterimol/L: 13.8476

Surface and Volume Properties
Accessible surface: 446.774	Positive charged surface: 302.978	Negative charged surface: 143.796	Volume: 216.625
Hydrophobic surface: 362.642	Hydrophilic surface: 84.132

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.