MMsINC Database Search


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MMsINC code: MMs01742131

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

Oc1ccc(cc1)\C=N\c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H15N3O/c24-15-11-9-14(10-12-15)13-21-17-6-2-1-5-16(17)20-22-18-7-3-4-8-19(18)23-20/h1-13,24H,(H,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0039 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -6.05303	SlogP: 4.6861	Reactive groups: 0

Topological Properties
Globularity: 0.0371014	Sterimol/B1: 2.89139	Sterimol/B2: 2.91409	Sterimol/B3: 3.35956
Sterimol/B4: 10.7648	Sterimol/L: 14.5939

Surface and Volume Properties
Accessible surface: 563.978	Positive charged surface: 330.435	Negative charged surface: 233.543	Volume: 307
Hydrophobic surface: 473.791	Hydrophilic surface: 90.187

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.