MMsINC Database Search


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MMsINC code: MMs02388757

Type: Tautomer
Formula: C₁₅H₁₂N₂O

SMILES:

O=C1NN=C(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H12N2O/c18-15-13(11-7-3-1-4-8-11)14(16-17-15)12-9-5-2-6-10-12/h1-10,13H,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2733 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.92182	SlogP: 2.3043	Reactive groups: 0

Topological Properties
Globularity: 0.200079	Sterimol/B1: 2.39997	Sterimol/B2: 3.28671	Sterimol/B3: 4.47496
Sterimol/B4: 7.49709	Sterimol/L: 11.2808

Surface and Volume Properties
Accessible surface: 448.941	Positive charged surface: 237.381	Negative charged surface: 211.56	Volume: 232.875
Hydrophobic surface: 346.358	Hydrophilic surface: 102.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02388756
NCID-ZINC04473520