MMsINC Database Search


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MMsINC code: MMs02260792

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

O(c1ccccc1)c1ncnc2c1cccc2

InChI:

InChI=1/C14H10N2O/c1-2-6-11(7-3-1)17-14-12-8-4-5-9-13(12)15-10-16-14/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5619 kcal/mol

Physical Properties
Molecular Weight: 222.247 g/mol	logS: -4.22839	SlogP: 3.4221	Reactive groups: 0

Topological Properties
Globularity: 0.0740088	Sterimol/B1: 3.39106	Sterimol/B2: 3.44835	Sterimol/B3: 4.01037
Sterimol/B4: 4.80286	Sterimol/L: 14.1275

Surface and Volume Properties
Accessible surface: 435.855	Positive charged surface: 261.479	Negative charged surface: 170.078	Volume: 216.75
Hydrophobic surface: 374.297	Hydrophilic surface: 61.558

Pharmacophoric Properties
Hydrogen bond donors: 0	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.