MMsINC Database Search


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MMsINC code: MMs02688235

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C17H15N3O/c1-12-6-8-13(9-7-12)10-11-16(21)20-17-18-14-4-2-3-5-15(14)19-17/h2-11H,1H3,(H2,18,19,20,21)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6349 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -5.35605	SlogP: 3.52322	Reactive groups: 0

Topological Properties
Globularity: 0.00168488	Sterimol/B1: 2.10346	Sterimol/B2: 2.51225	Sterimol/B3: 3.51353
Sterimol/B4: 4.43231	Sterimol/L: 19.2617

Surface and Volume Properties
Accessible surface: 548.034	Positive charged surface: 300.128	Negative charged surface: 247.906	Volume: 275.125
Hydrophobic surface: 441.045	Hydrophilic surface: 106.989

Pharmacophoric Properties
Hydrogen bond donors: 3	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.