MMsINC Database Search


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MMsINC code: MMs02197216

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

O=C1Nc2c(cc(N)cc2)-c2c1cccc2

InChI:

InChI=1/C13H10N2O/c14-8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(16)15-12/h1-7H,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6792 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -3.85663	SlogP: 2.5015	Reactive groups: 0

Topological Properties
Globularity: 8.47872e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09863	Sterimol/B3: 2.50663
Sterimol/B4: 6.69078	Sterimol/L: 12.2237

Surface and Volume Properties
Accessible surface: 395.057	Positive charged surface: 218.016	Negative charged surface: 165.97	Volume: 201.5
Hydrophobic surface: 267.387	Hydrophilic surface: 127.67

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.