MMsINC Database Search


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MMsINC code: MMs03746299

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O(C)c1ccc(cc1)\C=N/c1cc(ccc1)-c1[nH]cnc1

InChI:

InChI=1/C17H15N3O/c1-21-16-7-5-13(6-8-16)10-19-15-4-2-3-14(9-15)17-11-18-12-20-17/h2-12H,1H3,(H,18,20)/b19-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.284 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.3594	SlogP: 3.8359	Reactive groups: 0

Topological Properties
Globularity: 0.108515	Sterimol/B1: 2.51425	Sterimol/B2: 3.46734	Sterimol/B3: 4.87981
Sterimol/B4: 7.38876	Sterimol/L: 14.831

Surface and Volume Properties
Accessible surface: 507.817	Positive charged surface: 365.527	Negative charged surface: 142.291	Volume: 273.5
Hydrophobic surface: 416.356	Hydrophilic surface: 91.461

Pharmacophoric Properties
Hydrogen bond donors: 2	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.