MMsINC Database Search


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MMsINC code: MMs02646027

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(N\N=C\c1cc2c(cc1)cccc2)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C22H17N3O/c1-15-12-20(19-8-4-5-9-21(19)24-15)22(26)25-23-14-16-10-11-17-6-2-3-7-18(17)13-16/h2-14H,1H3,(H,25,26)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.479 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -6.31796	SlogP: 4.46032	Reactive groups: 0

Topological Properties
Globularity: 0.00174963	Sterimol/B1: 1.97471	Sterimol/B2: 2.12673	Sterimol/B3: 2.50439
Sterimol/B4: 8.93882	Sterimol/L: 19.5746

Surface and Volume Properties
Accessible surface: 611.471	Positive charged surface: 341.579	Negative charged surface: 255.677	Volume: 332.375
Hydrophobic surface: 527.473	Hydrophilic surface: 83.998

Pharmacophoric Properties
Hydrogen bond donors: 1	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.