MMsINC Database Search


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MMsINC code: MMs00829695

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

Oc1cc(NC(=O)c2cccnc2)ccc1

InChI:

InChI=1/C12H10N2O2/c15-11-5-1-4-10(7-11)14-12(16)9-3-2-6-13-8-9/h1-8,15H,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3472 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -1.73478	SlogP: 2.0395	Reactive groups: 0

Topological Properties
Globularity: 0.0141621	Sterimol/B1: 2.097	Sterimol/B2: 2.64146	Sterimol/B3: 2.91827
Sterimol/B4: 5.39617	Sterimol/L: 14.1914

Surface and Volume Properties
Accessible surface: 425.417	Positive charged surface: 267.468	Negative charged surface: 157.949	Volume: 202.25
Hydrophobic surface: 318.751	Hydrophilic surface: 106.666

Pharmacophoric Properties
Hydrogen bond donors: 2	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.