MMsINC Database Search


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MMsINC code: MMs03807883

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O1C(N=NC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H12N2O/c1-3-7-11(8-4-1)13-15-16-14(17-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8976 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.2187	SlogP: 4.0574	Reactive groups: 0

Topological Properties
Globularity: 0.0576624	Sterimol/B1: 2.66281	Sterimol/B2: 3.6362	Sterimol/B3: 3.94424
Sterimol/B4: 4.0688	Sterimol/L: 14.4968

Surface and Volume Properties
Accessible surface: 443.528	Positive charged surface: 231.587	Negative charged surface: 211.942	Volume: 220.625
Hydrophobic surface: 401.418	Hydrophilic surface: 42.11

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.