MMsINC Database Search


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MMsINC code: MMs02384801

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

OC(=O)c1ccc(N=Nc2ccccc2)cc1

InChI:

InChI=1/C13H10N2O2/c16-13(17)10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,(H,16,17)/b15-14+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9028 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -3.24708	SlogP: 3.8002	Reactive groups: 0

Topological Properties
Globularity: 3.39598e-07	Sterimol/B1: 2.09884	Sterimol/B2: 2.10127	Sterimol/B3: 3.93193
Sterimol/B4: 3.9592	Sterimol/L: 15.8126

Surface and Volume Properties
Accessible surface: 456.364	Positive charged surface: 233.574	Negative charged surface: 222.791	Volume: 216.5
Hydrophobic surface: 359.567	Hydrophilic surface: 96.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02384803
NCID-ZINC04403618